Information card for entry 4088753

Structure parameters

• Common name: Na[Co(CNArMes2)3(CO)](Et2O)
• Formula: C80 H85 Co N3 Na O2
• Calculated formula: C80 H85 Co N3 Na O2
• SMILES: C(#[N]c1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(cc1C)C)[Co](C#[O])(C#[N]c1c(c2c(cc(C)cc2C)C)cccc1c1c(cc(C)cc1C)C)C#[N]c2c(cccc2c2c(C)cc(cc2C)C)c2c(C)cc(C)cc2C.[Na+].O(CC)CC
• Title of publication: A Well-Defined Isocyano Analogue of HCo(CO)4. 2: Relative Brønsted Acidity as a Function of Isocyanide Ligation
• Authors of publication: Carpenter, Alex E.; Chan, Chinglin; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 14
• Pages of publication: 2319
• a: 13.7522 ± 0.0007 Å
• b: 18.5133 ± 0.0009 Å
• c: 26.4525 ± 0.0014 Å
• α: 90°
• β: 100.868 ± 0.002°
• γ: 90°
• Cell volume: 6614 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No