Information card for entry 7028979

Structure parameters

• Formula: C37 H55 N Ni S3 Se
• Calculated formula: C37 H55 N Ni S3 Se
• SMILES: [Ni]12(Sc3ccccc3[S]1c1ccccc1S2)[Se]c1c(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: 18.7224 ± 0.0002 Å
• b: 23.0398 ± 0.0002 Å
• c: 18.7818 ± 0.0002 Å
• α: 90°
• β: 109.81 ± 0.001°
• γ: 90°
• Cell volume: 7622.28 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No