Information card for entry 7028977

Structure parameters

• Formula: C37 H55 N Ni S4
• Calculated formula: C37 H55 N Ni S4
• SMILES: [Ni]12(Sc3ccccc3[S]1c1ccccc1S2)Sc1c(cc(cc1C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, structure and reactivity of Ni site models of [NiFeSe] hydrogenases.
• Authors of publication: Wombwell, Claire; Reisner, Erwin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4483 - 4493
• a: 18.5275 ± 0.0002 Å
• b: 23.1544 ± 0.0002 Å
• c: 18.7038 ± 0.0002 Å
• α: 90°
• β: 109.27 ± 0.001°
• γ: 90°
• Cell volume: 7574.26 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No