Crystallography Open Database

Information card for entry 7054619

Preview

Coordinates	7054619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Mo N6 O7 S
Calculated formula	C24 H26 Mo N6 O7 S
SMILES	[Mo]12([OH]C)(=O)(=O)OC(c3cnccc3)=N[N]1=Cc1cc(cc(c1O2)/C=N/NC(=O)c1cccnc1)C.S(=O)(C)C
Title of publication	Oxidation of secondary alcohols by conventional and microwave-assisted methods using molybdenum complexes of ONO donor ligands
Authors of publication	Maurya, Mannar R.; Dhaka, Sarita; Avecilla, Fernando
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	3
Pages of publication	2130
a	7.3114 ± 0.001 Å
b	13.174 ± 0.002 Å
c	13.6623 ± 0.0019 Å
α	98.512 ± 0.007°
β	91.457 ± 0.006°
γ	90.513 ± 0.007°
Cell volume	1300.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1703
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1915
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7054619.cif
133457	2015-03-06	cif/ Updating files of 7054618, 7054619 Original log message: Adding full bibliography for 7054618--7054619.cif.	7054619.cif
129460	2015-01-08	cif/ Adding structures of 7054618, 7054619 via cif-deposit CGI script.	7054619.cif