Crystallography Open Database

Information card for entry 4068474

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Structure parameters

Common name	[Cp*Mo-mu-S-mu-SH]2
Formula	C20 H32 Mo2 S4
Calculated formula	C20 H32 Mo2 S4
Title of publication	Determination of S−H Bond Strengths in Dimolybdenum Tetrasulfide Complexes
Authors of publication	Appel, Aaron M.; Lee, Suh-Jane; Franz, James A.; DuBois, Daniel L.; Rakowski DuBois, M.; Twamley, Brendan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	749
a	8.1827 ± 0.0008 Å
b	8.4976 ± 0.0008 Å
c	10.5613 ± 0.001 Å
α	102.598 ± 0.002°
β	102.636 ± 0.002°
γ	116.337 ± 0.001°
Cell volume	599.04 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068474.cif
178574	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84.	4068474.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068474.cif
39782	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068474 via cif-deposit CGI script.	4068474.cif