Crystallography Open Database

Information card for entry 1549986

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Structure parameters

Formula	C Cs3 O8 V
Calculated formula	C Cs3 O8 V
SMILES	[Cs+].[Cs+].[Cs+].[V]123(=O)(OC(O1)=O)(OO2)OO3
Title of publication	Cs<sub>3</sub>VO(O<sub>2</sub>)<sub>2</sub>CO<sub>3</sub>: an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response.
Authors of publication	Zou, Guohong; Lin, Zhien; Zeng, Hongmei; Jo, Hongil; Lim, Seong-Ji; You, Tae-Soo; Ok, Kang Min
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	48
Pages of publication	8957 - 8961
a	9.447 ± 0.003 Å
b	10.129 ± 0.003 Å
c	6.1571 ± 0.0018 Å
α	90°
β	123.42 ± 0.03°
γ	90°
Cell volume	491.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	8
Hermann-Mauguin space group symbol	C 1 m 1
Hall space group symbol	C -2y
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.258
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549986.cif
228765	2019-11-17	cif/ Updating files of 1549986 Original log message: Adding full bibliography for 1549986.cif.	1549986.cif
211144	2018-09-25	cif/ Adding structures of 1549986 via cif-deposit CGI script.	1549986.cif