Information card for entry 4118846

Structure parameters

• Common name: ArDpmeCo(N4tBu2)
• Chemical name: 5-mesityl-1,9-bis(2,4,6-triphenylphenyl)dipyrrinatocobalt(III) di-tert-butyltetrazene
• Formula: C78 H77 Co N6 O
• Calculated formula: C78 H77 Co N6 O
• SMILES: [Co]12([n]3c(ccc3=C(c3n1c(cc3)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(C)cc(C)cc1C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)N(N=NN2C(C)(C)C)C(C)(C)C.CCOCC
• 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: 11.464 ± 0.003 Å
• b: 14.775 ± 0.005 Å
• c: 18.824 ± 0.004 Å
• α: 93.842 ± 0.006°
• β: 102.272 ± 0.004°
• γ: 101.405 ± 0.004°
• Cell volume: 3034.2 ± 1.5 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.1934
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.2797
• Weighted residual factors for all reflections included in the refinement: 0.3127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No