Information card for entry 7016567

Structure parameters

• Formula: C28 H31 Br Cl2 F6 N5 Ni P
• Calculated formula: C28 H31 Br Cl2 F6 N5 Ni P
• SMILES: [Ni]12([n]3c(N4C=1N(c1c4cccc1)CCCC)cccc3N1C=2N(c2c1cccc2)CCCC)Br.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 7.4959 ± 0.0006 Å
• b: 10.4941 ± 0.0006 Å
• c: 20.1343 ± 0.0012 Å
• α: 85.314 ± 0.005°
• β: 86.274 ± 0.005°
• γ: 76.779 ± 0.006°
• Cell volume: 1534.94 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No