Information card for entry 4088749

Structure parameters

• Formula: C13 H20 Co N3 O3
• Calculated formula: C13 H20 Co N3 O3
• SMILES: [Co](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C#[O])(N=O)C#[O]
• Title of publication: Synthesis and Thermal Properties of Novel NHC-Stabilized Cobalt Carbonyl Nitrosyl Complexes
• Authors of publication: Hering, Florian; Berthel, Johannes H. J.; Lubitz, Katharina; Paul, Ursula S. D.; Schneider, Heidi; Härterich, Marcel; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2806
• a: 8.6254 ± 0.0003 Å
• b: 9.184 ± 0.0003 Å
• c: 11.326 ± 0.0004 Å
• α: 70.209 ± 0.001°
• β: 78.048 ± 0.001°
• γ: 64.995 ± 0.001°
• Cell volume: 762.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No