Information card for entry 1553990

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 ų
• 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 Fobs: No