Information card for entry 4102251

Structure parameters

• Common name: [PPN][Co(CNArMes2)4]
• Formula: C148 H160 Co N5 O3 P2
• Calculated formula: C148 H160 Co N5 O3 P2
• SMILES: C([Co](C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC.CCOCC.CCOCC
• 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: 14.3428 ± 0.0012 Å
• b: 42.211 ± 0.004 Å
• c: 20.2968 ± 0.0017 Å
• α: 90°
• β: 92.558 ± 0.001°
• γ: 90°
• Cell volume: 12275.9 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.112
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No