Crystallography Open Database

Information card for entry 1553094

Preview

Coordinates	1553094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 Cl2 Mo2 N4 O6
Calculated formula	C40 H60 Cl2 Mo2 N4 O6
SMILES	[Mo]12(Cl)(=O)(O[Mo]3(Cl)(O1)(=O)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.OCC.OCC
Title of publication	Oxidomolybdenum complexes for acid catalysis using alcohols as solvents and reactants
Authors of publication	Gomes, Ana C.; Neves, Patrícia; Cunha-Silva, Luís; Valente, Anabela A.; Gonçalves, Isabel S.; Pillinger, Martyn
Journal of publication	Catalysis Science & Technology
Year of publication	2016
Journal volume	6
Journal issue	13
Pages of publication	5207
a	12.2348 ± 0.0008 Å
b	14.0396 ± 0.0009 Å
c	14.2351 ± 0.001 Å
α	92.035 ± 0.003°
β	107.553 ± 0.003°
γ	104.751 ± 0.003°
Cell volume	2237.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
233426 (current)	2019-11-23	cif/ Adding structures of 1553092, 1553093, 1553094 via cif-deposit CGI script.	1553094.cif