Information card for entry 7115846

Structure parameters

• Formula: C22 H50 N2 Ni O7 Ru S2
• Calculated formula: C22 H40 N2 Ni O7 Ru S2
• SMILES: [Ru]12345678([Ni]9%10%11([S]1CC[N]%11(CCC[N]%10(CC[S]29)C)C)(OC=O)[H]8)[c]1([c]7([c]6([c]5([c]4([c]31C)C)C)C)C)C.O.O.O.O.O
• Title of publication: A [NiFe]hydrogenase model that catalyses the release of hydrogen from formic acid
• Authors of publication: Nga T. Nguyen; Yuki Mori; Takahiro Matsumoto; Takeshi Yatabe; Ryota Kabe; Hidetaka Nakai; Ki-Seok Yoon; Seiji Ogo
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13385
• a: 21.236 ± 0.005 Å
• b: 8.628 ± 0.002 Å
• c: 15.597 ± 0.004 Å
• α: 90°
• β: 91.619 ± 0.004°
• γ: 90°
• Cell volume: 2856.6 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0677
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No