Crystallography Open Database

Information card for entry 7123717

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Structure parameters

Chemical name	<i>cis</i>-Dioxo(methanol)(2,4-dihydroxo-salicylaldehyde S-methyldithiocarbazone)molybdenum(VI)
Formula	C12 H15 Mo N3 O5 S
Calculated formula	C12 H15 Mo N3 O5 S
Title of publication	Icosahedral carboranes as scaffolds for congested regioselective polyaryl compounds. The distinct distance tuning of C-C and its antipodal B-B.
Authors of publication	Vinas, Clara; Kelemen, Zsolt; Pepiol, Ariadna; Lupu, Marius; Sillanpää, Reijo; Hänninen, Mikko; Teixidor, Francesc
Journal of publication	Chemical Communications
Year of publication	2019
a	7.5347 ± 0.0008 Å
b	18.3928 ± 0.0019 Å
c	11.1854 ± 0.0012 Å
α	90°
β	107.741 ± 0.001°
γ	90°
Cell volume	1476.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123717.cif
216535	2019-06-26	cif/ Adding structures of 7123717, 7123718, 7123719, 7123720, 7123721 via cif-deposit CGI script.	7123717.cif