Information card for entry 7003366

Structure parameters

• Formula: C49 H65 F6 N5 Ni O9 S2
• Calculated formula: C49 H65 F6 N5 Ni O9 S2
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C=CN2C1=[Ni]1([n]3c2cccc3N2C=1N(c1c(cccc1C(C)C)C(C)C)C=C2)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 22.7194 ± 0.0019 Å
• b: 25.51 ± 0.003 Å
• c: 14.1716 ± 0.0013 Å
• α: 90°
• β: 125.52 ± 0.004°
• γ: 90°
• Cell volume: 6685 ± 1.2 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: 0.139
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No