Crystallography Open Database

Information card for entry 1553092

Preview

Coordinates	1553092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl Mo N2 O3
Calculated formula	C20 H29 Cl Mo N2 O3
SMILES	c1cc(cc2c3[n](ccc(C(C)(C)C)c3)[Mo](Cl)([n]12)(=O)(=O)OCC)C(C)(C)C
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	10.9605 ± 0.0007 Å
b	15.9334 ± 0.001 Å
c	13.4384 ± 0.0008 Å
α	90°
β	112.447 ± 0.002°
γ	90°
Cell volume	2169 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0718
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1553092.cif