Information card for entry 7040641

Structure parameters

• Formula: C41 H43 Cl F6 N7 O4 P Ru
• Calculated formula: C41 H43 Cl F6 N7 O4 P Ru
• SMILES: [Ru]12(Cl)([n]3c(ccc4Nc5ccccc5Cc34)c3[n]2c(c2[n]1c1Cc4ccccc4Nc1cc2)cc(c3)C(C)(C)C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].O=CN(C)C.O=CN(C)C
• Title of publication: Novel synthesis of a four-electron-reduced ruthenium(ii) NADH-type complex under water-gas-shift reaction conditions.
• Authors of publication: Ohtsu, Hideki; Fujii, Sho; Tsuge, Kiyoshi; Tanaka, Koji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16130 - 16133
• a: 14.19 ± 0.005 Å
• b: 15.045 ± 0.005 Å
• c: 20.45 ± 0.007 Å
• α: 90°
• β: 107.803 ± 0.006°
• γ: 90°
• Cell volume: 4157 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0869
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No