Information card for entry 4102256

Structure parameters

• Common name: [(THF)Co(CNArMes2)4]OTf
• Formula: C109 H118 Co F3 N4 O5 S
• Calculated formula: C109 H118 Co F3 N4 O5 S
• 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)[O]1CCCC1)#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-].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: 14.959 ± 0.004 Å
• b: 20.543 ± 0.005 Å
• c: 31.517 ± 0.008 Å
• α: 90°
• β: 103.099 ± 0.004°
• γ: 90°
• Cell volume: 9433 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1898
• 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