Information card for entry 4336368

Structure parameters

• Formula: C28 H27 N O2 P2
• Calculated formula: C28 H27 N O2 P2
• SMILES: P(N(P(c1ccccc1)c1ccccc1)CC(=O)OCC)(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: 9.665 ± 0.004 Å
• b: 14.527 ± 0.005 Å
• c: 9.866 ± 0.004 Å
• α: 90°
• β: 117.471 ± 0.006°
• γ: 90°
• Cell volume: 1229 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No