Crystallography Open Database

Information card for entry 4030915

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Structure parameters

Formula	C24 H20 Cu N4 O7 S2
Calculated formula	C24 H20 Cu N4 O7 S2
SMILES	[Cu](N1S(=O)(=O)c2ccccc2C1=O)(N1S(=O)(=O)c2ccccc2C1=O)([n]1ccccc1)([n]1ccccc1)[OH2]
Title of publication	Structural study of monoaquabis(pyridine)bis(saccharinato)copper(II), [Cu(H~2~O)(py)~2~(sac)~2~]
Authors of publication	Jovanovski, G.; Naumov, P.; Grupče, O.; Kaitner, B.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1998
Journal volume	35
Journal issue	3
Pages of publication	231 - 242
a	9.4874 ± 0.0007 Å
b	21.545 ± 0.001 Å
c	13.164 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2690.8 ± 0.3 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4030915.cif
182188	2016-04-18	cif/4/03/ (antanas@kurmis) Updating bibliography for entries 4030911-4030916.	4030915.cif
178488	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 4/03/09.	4030915.cif
134653	2015-04-03	cif/ Adding structures of 4030915 via cif-deposit CGI script.	4030915.cif