Crystallography Open Database

Information card for entry 4308090

Preview

Coordinates	4308090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H81 Mo6 N3 O18
Calculated formula	C43 H81 Mo6 N3 O18
SMILES	[Mo]1234(O[Mo]567([O]89%101[Mo]1(=O)(O3)(O[Mo]38(=O)(O7)O[Mo]9(=O)(O2)(O1)O[Mo]%10(=O)(O4)(O5)O3)O6)=O)=Nc1c(ccc2ccccc12)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Naphthylimido-Substituted Hexamolybdate: Preparation, Crystal Structures, Solvent Effects, and Optical Properties of Three Polymorphs
Authors of publication	Jian Hao; Laurent Ruhlmann; Yulin Zhu; Qiang Li; Yongge Wei
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4960 - 4967
a	13.005 ± 0.003 Å
b	22.68 ± 0.005 Å
c	19.89 ± 0.004 Å
α	90°
β	104.57 ± 0.03°
γ	90°
Cell volume	5678 ± 2 Å³
Cell temperature	288 ± 2 K
Ambient diffraction temperature	288 ± 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	0.0641
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
179118 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/80.	4308090.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308090.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308090.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308090.cif