IUCrData
@iucrdata.iucr.org
200 followers
11 following
140 posts
A peer-reviewed open-access data publication from the International Union of Crystallography (IUCr).
https://iucrdata.iucr.org/x/
Posts
Media
Videos
Starter Packs
IUCrData
@iucrdata.iucr.org
· 10d
2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate
The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 28
5-Methyl-2-nitroaniline
The short C—NH2 bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 22
Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2)
In the solid, state diphenyltin(IV)-hydroxide-iodide-N,N′-dimethylpropylene-urea, Ph2Sn(OH) ·DMPU, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 20
2-Oxo-2H-chromen-4-yl 4-ethylbenzoate
In the title compound, the dihedral angle between the coumarin ring system and the phenyl ring is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 16
tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate
In the title molecule, two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 13
10-(4-Fluorophenyl)-4-[(4-fluorophenyl)amino]-5-phenyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one
The title compound forms a crystal structure with near-coplanar heteroaryl units and perpendicular aromatic rings, assembling into a corrugated two-dimensional network along the crystallographic ac plane that is consolidated into a three-dimensional supramolecular architecture via hydrogen bonding.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Aug 6
N-(3-Chloro-4-hydroxyphenyl)acetamide
In the title compound, the acetamide substituent is twisted out of the phenyl plane, forming a dihedral angle of 58.61 (7)°. In the extended structure, each molecule donates two hydrogen bonds [N—H⋯O(carbonyl) and O—H⋯O(carbonyl)] and thus also accepts two such hydrogen bonds. The chlorine atom is not involved in the hydrogen bonding.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jul 30
Bis[N,N-bis(diphenylphosphanyl)cyclohexanamine-κ2P,P′]dichloridocobalt(III) tris(μ-diphenylphosphinato-κ2O:O′)bis[chloridocobaltate(II)]–dichloromethane–diethyl ether (1/1.189/0.811)
The solvated title compound has a cationic CoIII-aminodiphosphine and a dimeric CoII-diphenylphosphonate anionic species.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jul 30
catena-Poly[[[aquacopper(II)]-μ-hydroxido-κ2O:O-μ-[3-(4H-1,2,4-triazol-4-yl)benzoato]-κ2N1:N2] monohydrate]
The Cu2+ cation in the polymeric title compound has an N2O3 coordination set, intermediate between a square pyramid and a trigonal bipyramid.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jul 30
4-Chloro-2-phenyl-2H-chromene-3-carbaldehyde
The title compound was obtained in good yield by a standard one-pot method. The molecule has the following substituents: a chlorine atom at the 4-position, a phenyl group at the 2-position, and an aldehyde (–CHO) group at the 3-position of the 2H-chromene ring system.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jul 5
X-ray diffraction images for two membrane protein crystals presenting high anisotropy; the B. subtilis ABC transporter BmrA and the S. pneumoniae NADPH oxidase
Diffraction datasets of membrane protein crystals were used to assess the diffraction anisotropy phenomenon.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jun 28
rac-4,5-trans-Dibromo-9,9-dichloro-cis-bicyclo[6.1.0]nonane
The crystal structure of a tetrahalogenated bicyclononane, C9H12Br2Cl2, is reported. The molecule adopts a distorted twist-chair conformation. The cyclopropane ring is almost parallel to the plane formed by the four methylene carbon atoms.
journals.iucr.org
IUCrData
@iucrdata.iucr.org
· Jun 28
Diaquabis(dl-α-lipoato-κ2O,O′)manganese(II)
The crystal structure of the title diaquabis(lipoato-κ2O,O′)manganese(II) complex reveals a distorted octahedral geometry around the MnII centre. The supramolecular framework is consolidated by O—H⋯O and C—H⋯S hydrogen bonds.
journals.iucr.org