Information card for entry 1553991

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 ų
• 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 Fobs: No