Information card for entry 4515591

Structure parameters

• Formula: C72 H94 Co2 N6
• Calculated formula: C72 H94 Co2 N6
• SMILES: C1(=CC(C)=[N]([Co]23(N1c1c(cc(cc1C)C)C)[Co]1(N(C(=CC(C)=[N]1c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)([NH]2CC(C)(C)C/C=C/c1ccccc1)[NH]3CC(C)(C)C/C=C/c1ccccc1)c1c(cc(cc1C)C)C)C
• Title of publication: Well-Defined β-Diketiminatocobalt(II) Complexes for Alkene Cyclohydroamination of Primary Amines
• Authors of publication: Lepori, Clément; Gómez-Orellana, Pablo; Ouharzoune, Allissa; Guillot, Régis; Lledós, Agusti; Ujaque, Gregori; Hannedouche, Jérôme
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4446
• a: 11.1904 ± 0.0004 Å
• b: 12.5885 ± 0.0003 Å
• c: 22.6178 ± 0.0006 Å
• α: 90°
• β: 99.722 ± 0.001°
• γ: 90°
• Cell volume: 3140.42 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No