Information card for entry 7111787

Structure parameters

• Formula: C30 H40 N2 Ni
• Calculated formula: C30 H40 N2 Ni
• SMILES: [Ni]123(=C4N(CCCN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C1)[CH]1=[CH]2C3CCCCC1
• Title of publication: Ni(i) and Ni(ii) ring-expanded N-heterocyclic carbene complexes: C‒H activation, indole elimination and catalytic hydrodehalogenation
• Authors of publication: Davies, Caroline J. E.; Page, Michael J.; Ellul, Charles E.; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 5151 - 5153
• a: 9.189 ± 0.0001 Å
• b: 11.175 ± 0.0002 Å
• c: 13.582 ± 0.0002 Å
• α: 94.032 ± 0.001°
• β: 108.115 ± 0.001°
• γ: 99.09 ± 0.001°
• Cell volume: 1298.28 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No