Information card for entry 4067270

Structure parameters

• Common name: IPrNi(Cp)NO
• Formula: C32 H41 N3 Ni O
• Calculated formula: C32 H41 N3 Ni O
• SMILES: [Ni]1234(N=O)(=C5N(C=CN5c5c(C(C)C)cccc5C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]4[cH]1[cH]2[cH]35
• Title of publication: Three-Coordinate N-Heterocyclic Carbene Nickel Nitrosyl Complexes
• Authors of publication: Varonka, Matthew S.; Warren, Timothy H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 717
• a: 9.8436 ± 0.0007 Å
• b: 18.6377 ± 0.0014 Å
• c: 16.9527 ± 0.0012 Å
• α: 90°
• β: 102.927 ± 0.001°
• γ: 90°
• Cell volume: 3031.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No