Information card for entry 7112258

Structure parameters

• Formula: C39 H46 Co2 O3 P2
• Calculated formula: C39 H46 Co2 O3 P2
• SMILES: [Co]12345([Co]678([P](c9c(C%108[CH]3=[CH]4C2(c2c([P]1(C(C)C)C(C)C)cccc2)[CH]6=[CH]7%10)cccc9)(C(C)C)C(C)C)(C5=O)C#[O])C#[O].c1ccccc1
• 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: 10.0645 ± 0.0004 Å
• b: 11.1061 ± 0.0005 Å
• c: 32.262 ± 0.0014 Å
• α: 90°
• β: 91.975 ± 0.002°
• γ: 90°
• Cell volume: 3604 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.517
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No