Information card for entry 4073769

Structure parameters

• Formula: C38 H36 N6 Ni O4
• Calculated formula: C38 H36 N6 Ni O4
• SMILES: C12N(C=CN1CC(=O)N(c1ccccc1)[Ni]1=2=C2N(C=CN2Cc2ccc(cc2)OC)CC(=O)N1c1ccccc1)Cc1ccc(cc1)OC
• Title of publication: Unexpected Solvent-Induced Cis/Trans Isomerization and Catalytic Application of a Bis-bidentate Nickel(II) Complex with N-Heterocyclic Carbene and Amido Functionalities
• Authors of publication: Liao, Chuang-Yi; Chan, Kai-Ting; Chang, Yu-Chuan; Chen, Chih-Yuan; Tu, Cheng-Yi; Hu, Ching-Han; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 5826
• a: 10.981 ± 0.0005 Å
• b: 11.8396 ± 0.0006 Å
• c: 12.7934 ± 0.0006 Å
• α: 85.275 ± 0.003°
• β: 86.123 ± 0.003°
• γ: 89.313 ± 0.003°
• Cell volume: 1653.8 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No