Information card for entry 4348331

Structure parameters

• Formula: C39 H56 Co N6
• Calculated formula: C39 H56 Co N6
• SMILES: [Co]12(n3c(cc(c3c3[n]1c(ccc3)c1n2c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N](=N#N)C12CC3CC(C1)CC(C2)C3
• Title of publication: An Unusual Cobalt Azide Adduct That Produces a Nitrene Species for Carbon-Hydrogen Insertion Chemistry.
• Authors of publication: Grant, Lauren N.; Carroll, Maria E.; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 7997 - 8002
• a: 13.4981 ± 0.0004 Å
• b: 27.712 ± 0.0007 Å
• c: 9.8034 ± 0.0003 Å
• α: 90°
• β: 96.281 ± 0.002°
• γ: 90°
• Cell volume: 3645.04 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1673
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No