Information card for entry 4336369

Structure parameters

• Formula: C33 H31 Cl4 N Ni P2
• Calculated formula: C33 H31 Cl4 N Ni P2
• SMILES: [Ni]1([P](N([P]1(c1ccccc1)c1ccccc1)Cc1ccc(cc1)C)(c1ccccc1)c1ccccc1)(Cl)Cl.ClCCl
• Title of publication: Synthesis, Structural Characterization, and Electrochemical Properties of Dinuclear Ni/Mn Model Complexes for the Active Site of [NiFe]-Hydrogenases
• Authors of publication: Li-Cheng Song; Jia-Peng Li; Zhao-Jun Xie; Hai-Bin Song
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11618 - 11626
• a: 20.172 ± 0.01 Å
• b: 8.555 ± 0.003 Å
• c: 20.614 ± 0.01 Å
• α: 90°
• β: 117.179 ± 0.006°
• γ: 90°
• Cell volume: 3165 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No