Information card for entry 4088670

Structure parameters

• Common name: Co(Mes2ArNC-C(H)NARMes2)(CNArMes2)
• Formula: C75 H76 Co N3
• Calculated formula: C75 H76 Co N3
• SMILES: [Co]123456(C(=Nc7c(cccc7c7c(C)cc(C)cc7C)[c]71[c]2([cH]3[c]4([cH]5[c]67C)C)C)/C=N/c1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)C#[N]c1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: A Well-Defined Isocyano Analogue of HCo(CO)4. 1: Synthesis, Decomposition, and Catalytic 1,1-Hydrogenation of Isocyanides
• Authors of publication: Carpenter, Alex E.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 14
• Pages of publication: 2309
• a: 11.0857 ± 0.0003 Å
• b: 12.274 ± 0.0004 Å
• c: 24.3169 ± 0.0008 Å
• α: 104.305 ± 0.001°
• β: 94.565 ± 0.001°
• γ: 105.824 ± 0.001°
• Cell volume: 3046.04 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No