Information card for entry 4068621

Structure parameters

• Formula: C36 H40 F12 N10 Ni O P2
• Calculated formula: C36 H40 F12 N10 Ni O P2
• SMILES: [Ni]12([n]3c(N4C=1N(C=C4)c1c(cc(cc1C)C)C)nccc3)([n]1c(N3C=2N(C=C3)c2c(cc(cc2C)C)C)nccc1)([N]#CC)[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Steric Bulkiness-Dependent Structural Diversity in Nickel(II) Complexes of N-Heterocyclic Carbenes: Synthesis and Structural Characterization of Tetra-, Penta-, and Hexacoordinate Nickel Complexes
• Authors of publication: Zhang, Xiaoming; Liu, Bin; Liu, Ailing; Xie, Weilong; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1336
• a: 19.509 ± 0.002 Å
• b: 16.1124 ± 0.0016 Å
• c: 14.4066 ± 0.0011 Å
• α: 90°
• β: 94.72 ± 0.002°
• γ: 90°
• Cell volume: 4513.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No