Information card for entry 4124234

Structure parameters

• Common name: Re(DPPBT)~3~H triflate
• Chemical name: (diphenylphosphinobenzenethiol) (bis-diphenylphosphinobenzenethiolate)rhenium(II) triflate
• Formula: C57 H44 Cl6 F3 O3 P3 Re S4
• Calculated formula: C57 H44 Cl6 F3 O3 P3 Re S4
• Title of publication: Proposed Ligand-Centered Electrocatalytic Hydrogen Evolution and Hydrogen Oxidation at a Noninnocent Mononuclear Metal-Thiolate.
• Authors of publication: Haddad, Andrew Z.; Kumar, Davinder; Ouch Sampson, Kagna; Matzner, Anna M.; Mashuta, Mark S.; Grapperhaus, Craig A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9238 - 9241
• a: 9.82948 ± 0.0001 Å
• b: 23.6668 ± 0.0002 Å
• c: 25.0735 ± 0.0003 Å
• α: 90°
• β: 94.0071 ± 0.0009°
• γ: 90°
• Cell volume: 5818.65 ± 0.1 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No