Information card for entry 4337699

Structure parameters

• Formula: C14 H12 N4 Ni O3
• Calculated formula: C14 H12 N4 Ni O3
• SMILES: [Ni]1(N(=O)=O)([n]2c(ccc3ccc4c([n]1c(cc4)C)c23)C)N=O
• Title of publication: Mechanistic Insights into the Formation of N2O by a Nickel Nitrosyl Complex.
• Authors of publication: Wright, Ashley M.; Zaman, Homaira T.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3108 - 3116
• a: 10.6523 ± 0.0006 Å
• b: 12.1166 ± 0.0008 Å
• c: 11.3286 ± 0.0008 Å
• α: 90°
• β: 109.374 ± 0.005°
• γ: 90°
• Cell volume: 1379.38 ± 0.16 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: 0.0462
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No