Information card for entry 7112260

Structure parameters

• Formula: C33 H40 Ni2 O3 P2
• Calculated formula: C33 H40 Ni2 O3 P2
• SMILES: [Ni]1234([Ni]56([P](c7ccccc7[C]75[CH]3=[CH]2C(=C[CH]6=7)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(C4=O)C#[O])C#[O]
• Title of publication: Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by a para-terphenyl diphosphine
• Authors of publication: Kyle T. Horak; Alexandra Velian; Michael W. Day; Theodor Agapie
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4427
• a: 14.1146 ± 0.0004 Å
• b: 15.1785 ± 0.0004 Å
• c: 15.6 ± 0.0004 Å
• α: 90°
• β: 115.38 ± 0.0011°
• γ: 90°
• Cell volume: 3019.56 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No