Crystallography Open Database

Information card for entry 4331845

Preview

Coordinates	4331845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Mo N2 O4 S2
Calculated formula	C10 H10 Mo N2 O4 S2
SMILES	[Mo]1(SC2=C(S1)N(CCN2C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, Molecular and Electronic Structure, and TDDFT and TDDFT-PCM Study of the Solvatochromic Properties of (Me2Pipdt)Mo(CO)4Complex (Me2Pipdt =N,N‘-Dimethylpiperazine-2,3-dithione)
Authors of publication	Nemykin, Victor N.; Olsen, Joseph G.; Perera, Eranda; Basu, Partha
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	9
Pages of publication	3557 - 3568
a	25.541 ± 0.003 Å
b	10.3936 ± 0.0014 Å
c	10.9012 ± 0.0012 Å
α	90°
β	92.261 ± 0.009°
γ	90°
Cell volume	2891.6 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.08
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for all reflections	0.0726
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	0.9055
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.	4331845.cif
97933	2014-01-29	cif/ Adding structures of 4331845 via cif-deposit CGI script.	4331845.cif