Information card for entry 4304371

Structure parameters

• Formula: C18 H23 Cl N O3 Rh
• Calculated formula: C18 H23 Cl N O3 Rh
• SMILES: [Rh]12345(Cl)(OC(=O)Cc6[n]1c(O)cc(c6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Coordination Chemistry of a Model for the GP Cofactor in the Hmd Hydrogenase: Hydrogen-Bonding and Hydrogen-Transfer Catalysis
• Authors of publication: Aaron M. Royer; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 395 - 397
• a: 15.4224 ± 0.0003 Å
• b: 14.2346 ± 0.0003 Å
• c: 16.4724 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3616.21 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No