Information card for entry 4082531

Structure parameters

• Formula: C33 H38 Br Ir N2
• Calculated formula: C33 H38 Br Ir N2
• SMILES: C1(=[Ir]234([CH]5CC[CH]2=[CH]3CC[CH]4=5)Br)N(CCCC)c2c(c3cccc4ccc5cccc2c5c34)N1CCCC
• Title of publication: A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties
• Authors of publication: Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 394
• a: 9.3221 ± 0.0003 Å
• b: 21.3617 ± 0.0005 Å
• c: 14.4693 ± 0.0004 Å
• α: 90°
• β: 101.674 ± 0.003°
• γ: 90°
• Cell volume: 2821.76 ± 0.14 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0598
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No