Information card for entry 4306320

Structure parameters

• Formula: C28 H19 Br Ir N7
• Calculated formula: C28 H19 Br Ir N7
• SMILES: [Ir]123(n4nnnc4c4ccc(Br)c[n]14)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: Essential Role of the Ancillary Ligand in the Color Tuning of Iridium Tetrazolate Complexes
• Authors of publication: Stefano Stagni; Silvia Colella; Antonio Palazzi; Giovanni Valenti; Stefano Zacchini; Francesco Paolucci; Massimo Marcaccio; Rodrigo Q. Albuquerque; Luisa De Cola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10509 - 10521
• a: 16.631 ± 0.003 Å
• b: 9.1592 ± 0.0018 Å
• c: 18.092 ± 0.004 Å
• α: 90°
• β: 114.74 ± 0.03°
• γ: 90°
• Cell volume: 2502.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.078
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No