Information card for entry 4088754

Structure parameters

• Common name: Na(THF)3[Na(CO)2(CNArMes2)2]
• Formula: C64 H74 Co N2 Na O5
• Calculated formula: C64 H74 Co N2 Na O5
• SMILES: C(#[N]c1c(c2c(cc(C)cc2C)C)cccc1c1c(C)cc(C)cc1C)[Co](C#[N]c1c(cccc1c1c(C)cc(cc1C)C)c1c(C)cc(C)cc1C)(C#[O])C#[O].[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 12.5478 ± 0.0019 Å
• b: 13.359 ± 0.002 Å
• c: 18.742 ± 0.003 Å
• α: 75.175 ± 0.009°
• β: 78.801 ± 0.007°
• γ: 68.362 ± 0.007°
• Cell volume: 2805.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No