Information card for entry 7039992

Structure parameters

• Formula: C72 H84 Co2 N2
• Calculated formula: C72 H84 Co2 N2
• SMILES: C1([Co]23456([cH]7[cH]2[cH]3[cH]5[cH]47)C([Co]234516[cH]1[cH]5[cH]4[cH]3[cH]21)=Nc1c(cccc1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)=Nc1c(cccc1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(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: 29.1006 ± 0.0017 Å
• b: 10.453 ± 0.0007 Å
• c: 21.8596 ± 0.0013 Å
• α: 90°
• β: 102.775 ± 0.004°
• γ: 90°
• Cell volume: 6484.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No