Information card for entry 4102254

Structure parameters

• Common name: Co(CNArMes2)4
• Formula: C108 H120 Co N4 O4
• Calculated formula: C108 H120 Co N4 O4
• SMILES: c1(c(cc(C)cc1C)C)c1cccc(c2c(cc(C)cc2C)C)c1[N]#C[Co](C#[N]c1c(c2c(C)cc(C)cc2C)cccc1c1c(cc(C)cc1C)C)(C#[N]c1c(cccc1c1c(C)cc(cc1C)C)c1c(cc(C)cc1C)C)C#[N]c1c(cccc1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C.O(C)CCOC.O(C)CCOC
• Title of publication: Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in Three States of Charge
• Authors of publication: Grant W. Margulieux; Nils Weidemann; David C. Lacy; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5033 - 5035
• a: 29.707 ± 0.003 Å
• b: 11.866 ± 0.0012 Å
• c: 27.577 ± 0.003 Å
• α: 90°
• β: 111.978 ± 0.007°
• γ: 90°
• Cell volume: 9014.5 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No