Information card for entry 4348697

Structure parameters

• Formula: C122 H148 Br4 N8 Ni4
• Calculated formula: C122 H148 Br4 N8 Ni4
• 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: 17.20713 ± 0.00012 Å
• b: 16.1735 ± 0.00011 Å
• c: 39.3886 ± 0.0003 Å
• α: 90°
• β: 99.8316 ± 0.0007°
• γ: 90°
• Cell volume: 10800.8 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No