Crystallography Open Database

Information card for entry 4503542

Preview

Coordinates	4503542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H76 F Mo6 N3 O18
Calculated formula	C38 H76 F Mo6 N3 O18
SMILES	[Mo]1234(O[Mo]567(O[Mo]89(O3)(=O)O[Mo]3%10(O2)(O[Mo]2(O8)(=O)(O5)O[Mo](O1)(=O)(O3)(O6)[O]479%102)=O)=O)=Nc1ccc(cc1)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
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	17.8291 ± 0.0008 Å
b	17.315 ± 0.0008 Å
c	19.3194 ± 0.0009 Å
α	90°
β	114.531 ± 0.001°
γ	90°
Cell volume	5425.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0708
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
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.	4503542.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503542.cif
41620	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503542 via cif-deposit CGI script.	4503542.cif