Crystallography Open Database

Information card for entry 7029518

Preview

Coordinates	7029518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Cl2 Mo2 N4 S8
Calculated formula	C17 H18 Cl2 Mo2 N4 S8
SMILES	[Mo]1234[Mo]([S]=C5N3C(=S)CC5)([S]=C3N4C(=S)CC3)(N3C(=[S]2)CCC3=S)N2C(=[S]1)CCC2=S.ClCCl
Title of publication	Electronic tuning of Mo2(thioamidate)4 complexes through π-system substituents and cis/trans isomerism.
Authors of publication	Dolinar, Brian S.; Berry, John F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6165 - 6176
a	16.322 ± 0.006 Å
b	10.791 ± 0.004 Å
c	16.081 ± 0.007 Å
α	90°
β	105.44 ± 0.03°
γ	90°
Cell volume	2730.1 ± 1.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.296
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180001 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/95.	7029518.cif
108335	2014-03-30	cif/ Adding structures of 7029518, 7029519, 7029520, 7029521, 7029522, 7029523 via cif-deposit CGI script.	7029518.cif