Information card for entry 4124233

Structure parameters

• Common name: Re(DPPBT)~3~H
• Chemical name: (diphenylphosphinobenzenethiol) (bis-diphenylphosphinobenzenethiolate)rhenium(II) hexafluorophosphate
• Formula: C54 H43 F6 P4 Re S3
• Calculated formula: C54 H43 F6 P4 Re S3
• SMILES: [Re]123(Sc4ccccc4[P]1(c1ccccc1)c1ccccc1)(Sc1ccccc1[P]2(c1ccccc1)c1ccccc1)[SH]c1ccccc1[P]3(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.59553 ± 0.00009 Å
• b: 33.0018 ± 0.0003 Å
• c: 15.41951 ± 0.00015 Å
• α: 90°
• β: 97.5416 ± 0.001°
• γ: 90°
• Cell volume: 4840.65 ± 0.08 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No