Information card for entry 4088750

Structure parameters

• Formula: C9 H12 Co N3 O3
• Calculated formula: C9 H12 Co N3 O3
• SMILES: [Co](N=O)(=C1N(C(=C(N1C)C)C)C)(C#[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: 7.22 ± 0.0006 Å
• b: 27.389 ± 0.002 Å
• c: 17.6597 ± 0.0014 Å
• α: 90°
• β: 91.91 ± 0.002°
• γ: 90°
• Cell volume: 3490.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No