Crystallography Open Database

Information card for entry 4324202

Preview

Coordinates	4324202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl2 Mo2 N7 O5
Calculated formula	C18 H17 Cl2 Mo2 N7 O5
Title of publication	Chemistry and Catalytic Activity of Molybdenum(VI)-Pyrazolylpyridine Complexes in Olefin Epoxidation. Crystal Structures of Monomeric Dioxo, Dioxo-μ-oxo, and Oxodiperoxo Derivatives
Authors of publication	Ana C. Coelho; Mariela Nolasco; Salete S. Balula; Margarida M. Antunes; Cláudia C. L. Pereira; Filipe A. Almeida Paz; Anabela A. Valente; Martyn Pillinger; Paulo Ribeiro-Claro; Jacek Klinowski; Isabel S. Gonçalves
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	525 - 538
a	10.856 ± 0.002 Å
b	12.715 ± 0.003 Å
c	16.935 ± 0.003 Å
α	90°
β	93.74 ± 0.03°
γ	90°
Cell volume	2332.6 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0684
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.276
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
179345 (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 4/32/42.	4324202.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324202.cif
40907	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324202 via cif-deposit CGI script.	4324202.cif