Information card for entry 4348699

Structure parameters

• Formula: C28 H35 Br N2 Ni
• Calculated formula: C28 H35 Br N2 Ni
• SMILES: [Ni]1234(Br)(=C5N(CCCCN5c5c(C)cc(cc5C)C)c5c(cc(cc5C)C)C)[cH]5[cH]4[cH]2[cH]3[cH]15
• 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: 9.03948 ± 0.00005 Å
• b: 17.10755 ± 0.00011 Å
• c: 32.28154 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4992.13 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No