Information card for entry 7001366

Structure parameters

• Formula: C25 H44 N6 Ni O6 Ru S2
• Calculated formula: C25 H44 N6 Ni O6 Ru S2
• SMILES: [Ru]123456([S]7[Ni]89[S]1CC[N]9(CCC[N]8(CC7)C)C)([N]#CC)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.O=N(=O)[O-].O=N(=O)[O-].N#CC
• Title of publication: Critical aspects of [NiFe]hydrogenase ligand composition
• Authors of publication: Ichikawa, Koji; Matsumoto, Takahiro; Ogo, Seiji
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4304 - 4309
• a: 10.163 ± 0.001 Å
• b: 10.299 ± 0.001 Å
• c: 16.887 ± 0.003 Å
• α: 72.521 ± 0.004°
• β: 87.063 ± 0.006°
• γ: 67.188 ± 0.005°
• Cell volume: 1549.8 ± 0.4 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No