Crystallography Open Database

Information card for entry 8105429

Preview

Coordinates	8105429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Mo N2 O7 S
Calculated formula	C19 H22 Mo N2 O7 S
SMILES	[Mo]12(OC(=N[N]2=Cc2c(O1)c(OCC)ccc2)c1cc(OC)ccc1)(=O)(=O)[O]=S(C)C
Title of publication	Crystal structure of (N,N-dimethylsulphoxide)-[N-(3-ethoxy-2-(oxide)benzylidene)-3-methoxybenzenecarbohydrazonato-κ3 N,O,O′]-dioxo-molybdenum(VI), C19H22MoN2O7S
Authors of publication	Lo, Kong Mun; Lee, See Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1231 - 1233
a	7.9719 ± 0.0002 Å
b	10.3854 ± 0.0002 Å
c	13.1042 ± 0.0003 Å
α	81.451 ± 0.002°
β	72.444 ± 0.002°
γ	87.93 ± 0.002°
Cell volume	1022.85 ± 0.04 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	0.0182
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0503
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276068 (current)	2022-06-16	cif/ Adding structures of 8105429 via cif-deposit CGI script.	8105429.cif