Information card for entry 7003362

Structure parameters

• Formula: C36 H43 Br2 Cl2 N5 Ni
• Calculated formula: C36 H43 Br2 Cl2 N5 Ni
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C=2N(C=C1)c1cccc3[n]1[Ni]2(=C1N3C=CN1c1c(cccc1C(C)C)C(C)C)Br.C(Cl)Cl.[Br-]
• Title of publication: ‘Pincer’ pyridine dicarbene complexes of nickel and their derivatives. Unusual ring opening of a coordinated imidazol-2-ylidene
• Authors of publication: Pugh, David; Boyle, Aimee; Danopoulos, Andreas A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1087 - 1094
• a: 12.7728 ± 0.0005 Å
• b: 13.67 ± 0.0005 Å
• c: 25.2292 ± 0.001 Å
• α: 87.286 ± 0.002°
• β: 75.428 ± 0.002°
• γ: 71.776 ± 0.002°
• Cell volume: 4047.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No