Information card for entry 7112257

Structure parameters

• Formula: C34 H40 Fe2 O4 P2
• Calculated formula: C34 H40 Fe2 O4 P2
• SMILES: [Fe]1234([Fe]567([P](c8c([C]96=[CH]5[CH]4=[C]3([CH]2=[CH]79)c2c([P]1(C(C)C)C(C)C)cccc2)cccc8)(C(C)C)C(C)C)(C#[O])C#[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: 14.3107 ± 0.0005 Å
• b: 11.4723 ± 0.0004 Å
• c: 20.2029 ± 0.0007 Å
• α: 90°
• β: 108.029 ± 0.0018°
• γ: 90°
• Cell volume: 3153.98 ± 0.19 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: 0.0421
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No