Information card for entry 7039990

Structure parameters

• Formula: C41 H52 Co N3
• Calculated formula: C41 H52 Co N3
• SMILES: [Co]1234([c]5([c]1([c]4([c]3([c]25C)C)C)C)C)([N]#N)C#[N]c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C
• Title of publication: Dinitrogen binding, P4-activation and aza-Büchner ring expansions mediated by an isocyano analogue of the CpCo(CO) fragment.
• Authors of publication: Mokhtarzadeh, Charles C.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14561 - 14569
• a: 18.1976 ± 0.0008 Å
• b: 10.5931 ± 0.0005 Å
• c: 18.9124 ± 0.0008 Å
• α: 90°
• β: 92.564 ± 0.0019°
• γ: 90°
• Cell volume: 3642.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No