Information card for entry 4348701

Structure parameters

• Formula: C32.5 H37 Br N2 Ni O2
• Calculated formula: C32.5 H37 Br N2 Ni O2
• Title of publication: Influence of Ring-Expanded N-Heterocyclic Carbenes on the Structures of Half-Sandwich Ni(I) Complexes: An X-ray, Electron Paramagnetic Resonance (EPR), and Electron Nuclear Double Resonance (ENDOR) Study.
• Authors of publication: Pelties, Stefan; Carter, Emma; Folli, Andrea; Mahon, Mary F.; Murphy, Damien M.; Whittlesey, Michael K.; Wolf, Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11006 - 11017
• a: 25.7479 ± 0.0004 Å
• b: 8.52911 ± 0.00012 Å
• c: 27.6462 ± 0.0004 Å
• α: 90°
• β: 104.152 ± 0.0015°
• γ: 90°
• Cell volume: 5887.02 ± 0.15 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No