Crystallography Open Database

Information card for entry 7029465

Preview

Coordinates	7029465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Cl2 Mo N3 O2
Calculated formula	C13 H17 Cl2 Mo N3 O2
SMILES	[Mo]1(Cl)(Cl)(=O)(=O)[n]2n(ccc2c2[n]1cccc2)CCCCC
Title of publication	Investigation of a dichlorodioxomolybdenum(vi)-pyrazolylpyridine complex and a hybrid derivative as catalysts in olefin epoxidation.
Authors of publication	Amarante, Tatiana R.; Neves, Patrícia; Paz, Filipe A Almeida; Valente, Anabela A.; Pillinger, Martyn; Gonçalves, Isabel S
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6059 - 6069
a	8.4532 ± 0.0005 Å
b	11.4651 ± 0.0008 Å
c	32.826 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3181.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
180000 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94.	7029465.cif
108313	2014-03-30	cif/ Adding structures of 7029464, 7029465 via cif-deposit CGI script.	7029465.cif