Information card for entry 4082993

Structure parameters

• Formula: C32 H42 N2 Ni O5
• Calculated formula: C32 H42 N2 Ni O5
• SMILES: [Ni](=C1N(CCN1c1c(cc(OC)cc1C(C)C)C(C)C)c1c(cc(OC)cc1C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Methoxy-FunctionalizedN-Heterocyclic Carbenes
• Authors of publication: Nelson, David J.; Collado, Alba; Manzini, Simone; Meiries, Sebastien; Slawin, Alexandra M. Z.; Cordes, David B.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2048
• a: 8.979 ± 0.003 Å
• b: 23.486 ± 0.007 Å
• c: 15.864 ± 0.005 Å
• α: 90°
• β: 105.509 ± 0.007°
• γ: 90°
• Cell volume: 3223.6 ± 1.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No