Crystallography Open Database

Information card for entry 1553991

Preview

Coordinates	1553991.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C32H72Cl6Mo3S7N2
Formula	C32 H72 Cl6 Mo3 N2 S7
Calculated formula	C32 H72 Cl6 Mo3 N2 S7
SMILES	[Mo]1234([S]5[Mo]67([S]1[S]26)([S]1[Mo]25([S]3[S]42)([S]71)Cl)Cl)Cl.[Cl-].[Cl-].[Cl-].C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC
Title of publication	Understanding homogeneous hydrogen evolution reactivity and deactivation pathways of molecular molybdenum sulfide catalysts
Authors of publication	Dave, M.; Rajagopal, A.; Damm-Ruttensperger, M.; Schwarz, B.; Nägele, F.; Daccache, L.; Fantauzzi, D.; Jacob, T.; Streb, C.
Journal of publication	Sustainable Energy & Fuels
Year of publication	2018
Journal volume	2
Journal issue	5
Pages of publication	1020
a	18.3547 ± 0.0003 Å
b	18.62 ± 0.0003 Å
c	29.2421 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	9993.9 ± 0.3 Å³
Cell temperature	150.05 ± 0.1 K
Ambient diffraction temperature	150.05 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
236270 (current)	2019-11-24	cif/ Adding structures of 1553990, 1553991 via cif-deposit CGI script.	1553991.cif