Information card for entry 4079280

Structure parameters

• Formula: C30 H29 F12 N11 Ni O2 P2
• Calculated formula: C30 H29 F12 N11 Ni O2 P2
• SMILES: [Ni]12(=C3N(Cc4cccc[n]14)C=CN3c1ccc(nn1)OC)=C1N(Cc3cccc[n]23)C=CN1c1ccc(nn1)OC.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Pyridazine-Based N-Heterocyclic Carbene Complexes and Ruthenium-Catalyzed Oxidation Reaction of Alkenes
• Authors of publication: Liu, Xiaolong; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6614
• a: 20.0236 ± 0.0009 Å
• b: 13.0568 ± 0.0006 Å
• c: 15.1251 ± 0.001 Å
• α: 90°
• β: 97.998 ± 0.005°
• γ: 90°
• Cell volume: 3915.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No