Information card for entry 7039996

Structure parameters

• Formula: C36 H42 Co I2 N
• Calculated formula: C36 H42 Co I2 N
• SMILES: I[Co]1234(I)(C#[N]c5c(cccc5c5c(C(C)C)cccc5C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]3[cH]4[cH]25
• 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: 11.2236 ± 0.0003 Å
• b: 18.3864 ± 0.0004 Å
• c: 17.5003 ± 0.0004 Å
• α: 90°
• β: 108.611 ± 0.001°
• γ: 90°
• Cell volume: 3422.54 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0192
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No