Information card for entry 7003365

Structure parameters

• Formula: C35 H41 Br F6 N5 Ni P
• Calculated formula: C35 H41 Br F6 N5 Ni P
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C2N(C=C1)c1cccc3N4C(N(C=C4)c4c(cccc4C(C)C)C(C)C)=[Ni]=2([n]13)Br.[P](F)(F)(F)(F)(F)[F-]
• 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: 35.7904 ± 0.0008 Å
• b: 8.6403 ± 0.0002 Å
• c: 23.4502 ± 0.0005 Å
• α: 90°
• β: 99.31 ± 0.001°
• γ: 90°
• Cell volume: 7156.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No