Crystallography Open Database

Information card for entry 4339521

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Coordinates	4339521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cl2 Mo2 N8 O5
Calculated formula	C12 H16 Cl2 Mo2 N8 O5
SMILES	c1cc[nH][n]1[Mo]([n]1ccc[nH]1)(=O)(=O)(O[Mo]([n]1ccc[nH]1)([n]1ccc[nH]1)(=O)(=O)Cl)Cl
Title of publication	A highly efficient dioxo(mu-oxo)molybdenum(VI) dimer catalyst for olefin epoxidation.
Authors of publication	Pereira, Cláudia C L; Balula, Salete S.; Paz, Filipe A Almeida; Valente, Anabela A.; Pillinger, Martyn; Klinowski, Jacek; Gonçalves, Isabel S
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8508 - 8510
a	12.549 ± 0.003 Å
b	11.284 ± 0.002 Å
c	16.009 ± 0.003 Å
α	90°
β	111.72 ± 0.03°
γ	90°
Cell volume	2106 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339521.cif
117361	2014-06-14	cif/ Adding structures of 4339521 via cif-deposit CGI script.	4339521.cif