Crystallography Open Database

Information card for entry 4030681

Preview

Coordinates	4030681.cif
External links	PubChem

Structure parameters

Formula	C40 H48 Cr4 N8 O22 S4
Calculated formula	C40 H48 Cr4 N8 O22 S4
SMILES	S1(=O)(=O)O[Cr]23([n]4ccccc4)([n]4ccccc4)[OH][Cr]4(O1)([n]1ccccc1)([n]1ccccc1)OS(=O)(=O)O[Cr]1([n]5ccccc5)([n]5ccccc5)(OS(=O)(=O)O[Cr]([n]5ccccc5)([n]5ccccc5)(OS(=O)(=O)O2)([OH]1)[OH]3)[OH]4.O.O
Title of publication	The aqueous chromium sulfate-pyridine system: X-ray structural characterization of chain- and tetranuclear compounds
Authors of publication	Cotton, F. A.; Daniels, L. M.; Murillo, C. A.; Zuniga, L. A.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1994
Journal volume	31
Pages of publication	535 - 544
a	13.702 ± 0.001 Å
b	13.702 ± 0.001 Å
c	14.192 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2664.5 ± 0.3 Å³
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030681.cif
178485	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030681.cif
131767	2015-02-12	cif/ Adding structures of 4030681 via cif-deposit CGI script.	4030681.cif