Information card for entry 4078090

Structure parameters

• Formula: C72 H56 N2 Ni O3
• Calculated formula: C72 H56 N2 Ni O3
• SMILES: [Ni](=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications
• Authors of publication: Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3259
• a: 11.917 ± 0.004 Å
• b: 18.587 ± 0.006 Å
• c: 24.747 ± 0.008 Å
• α: 90°
• β: 95.972 ± 0.005°
• γ: 90°
• Cell volume: 5452 ± 3 ų
• Cell temperature: 366 ± 2 K
• Ambient diffraction temperature: 366 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No