Information card for entry 4082996

Structure parameters

• Formula: C79 H72 Cl Ir N2 O0.5
• Calculated formula: C79 H72 Cl Ir N2 O0.5
• 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: 14.0898 ± 0.0009 Å
• b: 21.2062 ± 0.0014 Å
• c: 21.5404 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6436.1 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No