Crystallography Open Database

Information card for entry 4312194

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Structure parameters

Formula	C16 H40 Mo N2 O3 S
Calculated formula	C16 H40 Mo N2 O3 S
SMILES	[Mo](=S)(=O)([O-])[O-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Oxygen/Sulfur Substitution Reactions of Tetraoxometalates Effected by Electrophilic Carbon and Silicon Reagents
Authors of publication	David V. Partyka; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8609 - 8616
a	13.699 ± 0.003 Å
b	11.917 ± 0.002 Å
c	13.252 ± 0.003 Å
α	90°
β	94.53 ± 0.03°
γ	90°
Cell volume	2156.6 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4312194.cif
179160	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/21.	4312194.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312194.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312194.cif
3699	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312194 via cif-deposit CGI script.	4312194.cif