Information card for entry 7003364

Structure parameters

• Formula: C38 H45 Br F3 N5 Ni O3 S
• Calculated formula: C38 H45 Br F3 N5 Ni O3 S
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C2N(C=C1)c1c(cc(c3[n]1[Ni]=2(=C1N3C=CN1c1c(cccc1C(C)C)C(C)C)Br)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.6147 ± 0.0003 Å
• b: 14.2268 ± 0.0007 Å
• c: 16.2224 ± 0.0008 Å
• α: 101.802 ± 0.002°
• β: 98.787 ± 0.003°
• γ: 96.327 ± 0.003°
• Cell volume: 1902.67 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1853
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No