Information card for entry 4320704

Structure parameters

• Common name: [Cp*Rh(0.7H~2~O/0.3CH~3~OH)bipy](OTf)~2~.0.7H~2~O
• Formula: C22.3 H27 F6 N2 O7.7 Rh S2
• Calculated formula: C22.3 H26.1 F6 N2 O7.7 Rh S2
• Title of publication: Bioorganometallic Chemistry. 13. Regioselective Reduction of NAD+ Models, 1-Benzylnicotinamde Triflate and β-Nicotinamide Ribose-5'-methyl Phosphate, with in Situ Generated [Cp*Rh(Bpy)H]+: Structure-Activity Relationships, Kinetics, and Mechanistic Aspects in the Formation of the 1,4-NADH Derivatives
• Authors of publication: H. Christine Lo; Carmen Leiva; Olivier Buriez; John B. Kerr; Marilyn M. Olmstead; Richard H. Fish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6705 - 6716
• a: 12.411 ± 0.003 Å
• b: 15.811 ± 0.003 Å
• c: 14.258 ± 0.003 Å
• α: 90°
• β: 97.44 ± 0.03°
• γ: 90°
• Cell volume: 2774.3 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No