Crystallography Open Database

Information card for entry 7121125

Preview

Coordinates	7121125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C K3 O8 V
Calculated formula	C K3 O8 V
SMILES	C1(O[V]23(O1)(OO2)(=O)OO3)=O.[K+].[K+].[K+]
Title of publication	The second-harmonic generation intensification derived from localization conjugated π-orbitals in O<sub>2</sub><sup>2</sup>.
Authors of publication	Song, Yunxia; Luo, Min; Liang, Fei; Ye, Ning; Lin, Zheshuai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	12
Pages of publication	1445 - 1448
a	9 ± 2 Å
b	9.297 Å
c	5.601 Å
α	90°
β	122.89°
γ	90°
Cell volume	394 ± 9 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	0.0225
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
228598 (current)	2019-11-17	cif/ Updating files of 7121125 Original log message: Adding full bibliography for 7121125.cif.	7121125.cif
205053	2018-01-11	cif/ Adding structures of 7121125 via cif-deposit CGI script.	7121125.cif