Crystallography Open Database

Information card for entry 7113072

Preview

Coordinates	7113072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 Cl4 Mo4 N12 O16
Calculated formula	C32 H52 Cl4 Mo4 N12 O16
SMILES	Cc1[n]([nH]c(C)c1)[Mo]1(=O)([n]2[nH]c(cc2C)C)(=[O][Mo]23(=O)([n]4[nH]c(cc4C)C)(OO2)O[Mo]2(=O)([n]4[nH]c(cc4C)C)(O3)(OO2)[O]=[Mo]2(=O)([n]3[nH]c(cc3C)C)([n]3[nH]c(C)cc3C)OO2)OO1.C(Cl)Cl.C(Cl)Cl
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	14.0998 ± 0.0009 Å
b	10.0755 ± 0.0006 Å
c	18.6382 ± 0.0012 Å
α	90°
β	103.831 ± 0.002°
γ	90°
Cell volume	2571 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0354
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7113072.cif
112240	2014-04-30	cif/ Adding structures of 7113072, 7113073 via cif-deposit CGI script.	7113072.cif