Information card for entry 4129452

Structure parameters

• Common name: holma05
• Formula: C36 H53 Co N2 O
• Calculated formula: C36 H53 Co N2 O
• SMILES: [Co]123(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)[c]12[c]3(cccc1C(C)C)C(C)C)C#[O]
• Title of publication: Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex.
• Authors of publication: Al-Afyouni, Malik H; Suturina, Elizaveta; Pathak, Shubhrodeep; Atanasov, Mihail; Bill, Eckhard; DeRosha, Daniel E.; Brennessel, William W.; Neese, Frank; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 33
• Pages of publication: 10689 - 10699
• a: 20.447 ± 0.003 Å
• b: 14.393 ± 0.0019 Å
• c: 10.9118 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3211.3 ± 0.8 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No