Information card for entry 4306318

Structure parameters

• Formula: C29 H22 Cl2 Ir N7
• Calculated formula: C29 H22 Cl2 Ir N7
• SMILES: [Ir]123(n4nnnc4c4cccc[n]14)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.C(Cl)Cl
• 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: 9.7337 ± 0.0007 Å
• b: 11.8884 ± 0.0009 Å
• c: 23.3608 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No