Information card for entry 4336371

Structure parameters

• Formula: C39 H39 Br Mn N Ni O3 P2 S2
• Calculated formula: C39 H39 Br Mn N Ni O3 P2 S2
• SMILES: [Ni]123([Br][Mn]([S]3CC)([S]1CC)(C#[O])(C#[O])C#[O])[P](N(Cc1ccc(cc1)C)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.995 ± 0.003 Å
• b: 17.737 ± 0.004 Å
• c: 18.622 ± 0.004 Å
• α: 90°
• β: 99.098 ± 0.003°
• γ: 90°
• Cell volume: 3912.1 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 9
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No