Information card for entry 4086774

Structure parameters

• Formula: C29 H36 Co N3 O3
• Calculated formula: C29 H36 Co N3 O3
• SMILES: [Co](N=O)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Correction to 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.; Härterich, Heidi Schneider Marcel; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 9.6054 ± 0.0004 Å
• b: 16.3771 ± 0.0007 Å
• c: 18.1203 ± 0.0007 Å
• α: 90°
• β: 91.515 ± 0.001°
• γ: 90°
• Cell volume: 2849.5 ± 0.2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No