Information card for entry 7714074

Structure parameters

• Chemical name: 5-bromo-3-methyl-1-phenyl-1H-benzo[d]imidazol-3-ium iodide
• Formula: C14 H12 Br I N2
• Calculated formula: C14 H12 Br I N2
• Title of publication: Effect of substitution on deep-blue Ir(III) N-heterocyclic carbene (NHC) emitters
• Authors of publication: Gupta, Rahat; Sahni, Priya; Jana, Salil K.; Negi, Anshul; Pal, Amlan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.6109 ± 0.0018 Å
• b: 10.0029 ± 0.0016 Å
• c: 14.313 ± 0.002 Å
• α: 90°
• β: 107.058 ± 0.005°
• γ: 90°
• Cell volume: 1452.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0388
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No