Crystallography Open Database

Information card for entry 1553990

Preview

Coordinates	1553990.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C48H40P2Mo3S7Br6
Formula	C48 H40 Br6 Mo3 P2 S7
Calculated formula	C48 H40 Br6 Mo3 P2 S7
SMILES	[Mo]1234(Br)[S]5[Mo]67(Br)([S]8[Mo]9(Br)([S]1[S]29)([S]46)[S]78)[S]35.[Br-].[Br-].[Br-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	17.9676 ± 0.0003 Å
b	25.7114 ± 0.0006 Å
c	27.222 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	12575.8 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 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	0.0668
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	1553990.cif