Crystallography Open Database

Information card for entry 7044659

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Structure parameters

Formula	C7 H25 O20 S2 Y
Calculated formula	C7 H25 O20 S2 Y
SMILES	[Y]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])[OH2].S(=O)(=O)([O-])c1c(O)cc(cc1)C(=O)O.O.O.O
Title of publication	Rare Earth Metal-Organic Complexes Constructed from Hydroxyl and Carboxyl Modified Arenesulfonate: Syntheses, Structure Evolutions, Ultraviolet, Visible and Near-Infrared Luminescence
Authors of publication	Xiao, Ying-Hui; Deng, Zhaopeng; Zhu, Zhi-Biao; Huo, Li-Hua; Gao, Shan
Journal of publication	Dalton Transactions
Year of publication	2017
a	21.6467 ± 0.0007 Å
b	7.6433 ± 0.0003 Å
c	12.2972 ± 0.0006 Å
α	90°
β	101.007 ± 0.004°
γ	90°
Cell volume	1997.17 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044659.cif
202881	2017-11-07	cif/ Adding structures of 7044654, 7044655, 7044656, 7044657, 7044658, 7044659, 7044660, 7044661, 7044662, 7044663, 7044664, 7044665, 7044666, 7044667, 7044668, 7044669, 7044670, 7044671, 7044672, 7044673, 7044674, 7044675, 7044676, 7044677, 7044678, 7044679, 7044680, 7044681, 7044682, 7044683 via cif-deposit CGI script.	7044659.cif