Information card for entry 7016570

Structure parameters

• Formula: C27 H29 Cl2 N5 Ni
• Calculated formula: C27 H29 Cl2 N5 Ni
• SMILES: [Ni]12(Cl)(Cl)=C3N(CCCC)c4c(N3c3[n]1c(ccc3)N1C=2N(CCCC)c2c1cccc2)cccc4
• Title of publication: Nickel complexes of a bis(benzimidazolin-2-ylidene)pyridine pincer ligand with four- and five-coordinate geometries.
• Authors of publication: Brown, David H.; Skelton, Brian W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8849 - 8858
• a: 13.7294 ± 0.0017 Å
• b: 8.6736 ± 0.0006 Å
• c: 20.423 ± 0.003 Å
• α: 90°
• β: 92.463 ± 0.01°
• γ: 90°
• Cell volume: 2429.8 ± 0.5 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: 0.0944
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No