Crystallography Open Database

Information card for entry 4503541

Preview

Coordinates	4503541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H78 F Mo6 N3 O18
Calculated formula	C39 H78 F Mo6 N3 O18
Title of publication	Synthesis, Crystal Structure, Spectroscopic, and Herbicidal Activity Studies of a Series of Designed Fluoro-Functionalized Phenylimido Derivatives of Hexametalate Cluster
Authors of publication	Xue, Sijia; Xiang, Changsheng; Wei, Yongge; Tao, Zhenwei; Chai, An; Bian, Wangdong; Xu, Zhu
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2437
a	18.452 ± 0.0009 Å
b	15.3007 ± 0.0007 Å
c	20.0161 ± 0.001 Å
α	90°
β	105.314 ± 0.001°
γ	90°
Cell volume	5450.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503541.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503541.cif
41619	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503541 via cif-deposit CGI script.	4503541.cif