Crystallography Open Database

Information card for entry 1540627

Preview

Coordinates	1540627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 Cl2 Mo N2 O2
Calculated formula	C60 H82 Cl2 Mo N2 O2
SMILES	[Mo]1(Oc2c(cc(cc2C(c2ccccc2)c2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C.ClCCl
Title of publication	Molybdenum (VI) Imido Complexes Derived from Chelating Phenols: Synthesis, Characterization and ɛ-Caprolactone ROP Capability
Authors of publication	Al-Khafaji, Yahya; Prior, Timothy; Elsegood, Mark; Redshaw, Carl
Journal of publication	Catalysts
Year of publication	2015
Journal volume	5
Journal issue	4
Pages of publication	1928
a	11.7691 ± 0.0007 Å
b	14.1045 ± 0.0009 Å
c	18.0657 ± 0.0012 Å
α	83.543 ± 0.005°
β	81.066 ± 0.005°
γ	74.829 ± 0.005°
Cell volume	2851.1 ± 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	0.0563
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
170836 (current)	2015-12-06	cif/ Adding structures of 1540626, 1540627, 1540628, 1540629, 1540630, 1540631, 1540632 via cif-deposit CGI script.	1540627.cif