Information card for entry 4084262

Structure parameters

• Formula: C36 H47 N3 Ni O2
• Calculated formula: C36 H47 N3 Ni O2
• SMILES: C12=[Ni]3([n]4ccccc4)Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)N1C=CN2c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O3
• Title of publication: Tridentate Complexes of Group 10 Bearing Bis-Aryloxide N-Heterocyclic Carbene Ligands: Synthesis, Structural, Spectroscopic, and Computational Characterization
• Authors of publication: Borré, Etienne; Dahm, Georges; Aliprandi, Alessandro; Mauro, Matteo; Dagorne, Samuel; Bellemin-Laponnaz, Stéphane
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4374
• a: 28.922 ± 0.003 Å
• b: 11.319 ± 0.0009 Å
• c: 10.0851 ± 0.0008 Å
• α: 90°
• β: 94.904 ± 0.002°
• γ: 90°
• Cell volume: 3289.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1389
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No