Crystallography Open Database

Information card for entry 4324870

Preview

Coordinates	4324870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 Mo2 N6 O12
Calculated formula	C16 H30 Mo2 N6 O12
SMILES	[Mo]12([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(=O)(=O)O[Mo]12(=O)(OO1)(OO2)[OH2].O.O.O
Title of publication	Synthesis and Catalytic Properties of Molybdenum(VI) Complexes with Tris(3,5-dimethyl-1-pyrazolyl)methane
Authors of publication	Patrícia Neves; Sandra Gago; Salete S. Balula; André D. Lopes; Anabela A. Valente; Luís Cunha-Silva; Filipe A. Almeida Paz; Martyn Pillinger; João Rocha; Carlos M. Silva; Isabel S. Gonçalves
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3490 - 3500
a	12.7169 ± 0.0006 Å
b	15.6739 ± 0.0008 Å
c	13.9182 ± 0.0007 Å
α	90°
β	115.405 ± 0.002°
γ	90°
Cell volume	2505.9 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0408
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179351 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/48.	4324870.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324870.cif
43321	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324870 via cif-deposit CGI script.	4324870.cif