Crystallography Open Database

Information card for entry 7716099

Preview

Coordinates	7716099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Mo S2
Calculated formula	C12 H12 Mo S2
SMILES	[Mo]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]8[cH]7[cH]6[cH]51)SC=CS9
Title of publication	Radical and diradical states of bis(molybdenocene dithiolene) complexes.
Authors of publication	Youssef, Khalil; Poidevin, Corentin; Vacher, Antoine; Fihey, Arnaud; Le Gal, Yann; Roisnel, Thierry; Lorcy, Dominique
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9763 - 9776
a	11.3393 ± 0.0011 Å
b	7.7186 ± 0.0007 Å
c	13.8396 ± 0.0013 Å
α	90°
β	114.361 ± 0.003°
γ	90°
Cell volume	1103.44 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.028
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
293134 (current)	2024-07-05	cif/ Updating files of 7716097, 7716098, 7716099, 7716100, 7716101, 7716102, 7716103, 7716104 Original log message: Adding full bibliography for 7716097--7716104.cif.	7716099.cif
291972	2024-05-22	cif/ Adding structures of 7716097, 7716098, 7716099, 7716100, 7716101, 7716102, 7716103, 7716104 via cif-deposit CGI script.	7716099.cif