Information card for entry 7001365

Structure parameters

• Formula: C33 H56 B2 F8 Fe N10 Ni S2
• Calculated formula: C33 H56 B2 F8 Fe N10 Ni S2
• SMILES: [Ni]123[S]4[Fe]56([S]1C(C[N]3(CCC[N]2(CC4(C)C)C)C)(C)C)([N]#CC)[n]1n(c(cc1C)C)C(n1[n]5c(C)cc1C)n1[n]6c(C)cc1C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 30.102 ± 0.005 Å
• b: 10.651 ± 0.002 Å
• c: 26.668 ± 0.004 Å
• α: 90°
• β: 97.138 ± 0.002°
• γ: 90°
• Cell volume: 8484 ± 2 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No