Crystallography Open Database

Information card for entry 1544799

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Coordinates	1544799.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-dioxo(2-(N-(2-oxonapht-1-yl)methylamino)-5-methylphenolato-N,O,O')-(methanol)-molybdenum(VI)
Formula	C20 H21 Mo N O6
Calculated formula	C20 H21 Mo N O6
SMILES	[Mo]12([N](c3c(O1)cc(cc3)C)=Cc1c(O2)ccc2ccccc12)(=O)(=O)[OH]C.OC
Title of publication	Towards a global greener process: from solvent-less synthesis of molybdenum(vi) ONO Schiff base complexes to catalyzed olefin epoxidation under organic-solvent-free conditions
Authors of publication	Cindrić, Marina; Pavlović, Gordana; Katava, Robert; Agustin, Dominique
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	2
Pages of publication	594
a	7.9476 ± 0.0013 Å
b	14.9809 ± 0.0014 Å
c	16.765 ± 0.003 Å
α	90°
β	96.268 ± 0.019°
γ	90°
Cell volume	1984.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0841
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
191701 (current)	2017-02-04	cif/ Updating files of 1544795, 1544796, 1544797, 1544798, 1544799 Original log message: Adding full bibliography for 1544795--1544799.cif.	1544799.cif
189175	2016-12-17	cif/ Adding structures of 1544795, 1544796, 1544797, 1544798, 1544799 via cif-deposit CGI script.	1544799.cif