Information card for entry 4082995

Structure parameters

• Formula: C37 H54 Cl Ir N2 O2
• Calculated formula: C37 H54 Cl Ir N2 O2
• SMILES: [Ir]123(Cl)(=C4N(CCN4c4c(cc(OC)cc4C(C)C)C(C)C)c4c(cc(OC)cc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 10.254 ± 0.003 Å
• b: 16.324 ± 0.005 Å
• c: 24.961 ± 0.008 Å
• α: 90°
• β: 96.229 ± 0.009°
• γ: 90°
• Cell volume: 4153 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No