Crystallography Open Database

Information card for entry 7113073

Preview

Coordinates	7113073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Mo N4 O5
Calculated formula	C6 H8 Mo N4 O5
SMILES	[Mo]12(=O)(OO1)(OO2)([n]1[nH]ccc1)[n]1[nH]ccc1
Title of publication	Olefin epoxidation by hydrogen peroxide catalysed by molybdenum complexes in ionic liquids and structural characterisation of the proposed intermediate dioxoperoxomolybdenum species.
Authors of publication	Herbert, Matthew; Alvarez, Eleuterio; Cole-Hamilton, David J; Montilla, Francisco; Galindo, Agustín
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5933 - 5935
a	7.5552 ± 0.0003 Å
b	12.3729 ± 0.0005 Å
c	11.5778 ± 0.0005 Å
α	90°
β	104.381 ± 0.001°
γ	90°
Cell volume	1048.38 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0231
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113073.cif
112240	2014-04-30	cif/ Adding structures of 7113072, 7113073 via cif-deposit CGI script.	7113073.cif