Information card for entry 4118841

Structure parameters

• Common name: (ArDpme)CoCl(py)
• Chemical name: 5-mesityl-1,9-bis(2,4,6-triphenylphenyl)dipyrrinatocobalt(II) chloride pyridine
• Formula: C71 H54 Cl Co N3
• Calculated formula: C71 H54 Cl Co N3
• SMILES: [Co]1(Cl)([n]2c(ccc2=C(c2n1c(cc2)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(C)cc(cc1C)C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)[n]1ccccc1
• Title of publication: Co(III) Imidos Exhibiting Spin Crossover and C-H Bond Activation
• Authors of publication: Evan R. King; Graham T. Sazama; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17858 - 17861
• a: 11.6333 ± 0.0003 Å
• b: 15.5748 ± 0.0004 Å
• c: 32.6991 ± 0.0008 Å
• α: 101.06 ± 0.001°
• β: 90.252 ± 0.001°
• γ: 110.141 ± 0.001°
• Cell volume: 5443 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No