Information card for entry 4304370

Structure parameters

• Formula: C26 H31.5 N3.5 O4 Rh
• Calculated formula: C26 H31.5 N3.5 O4 Rh
• SMILES: [Rh]123456(OC(=O)Cc7[n]1c(O[H]Oc1[n]2cccc1)cc(c7)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.CC#N.CC#N
• 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: 37.3616 ± 0.0019 Å
• b: 7.3406 ± 0.0004 Å
• c: 37.814 ± 0.002 Å
• α: 90°
• β: 90.026 ± 0.006°
• γ: 90°
• Cell volume: 10370.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No