Information card for entry 1543033

Structure parameters

• Formula: C69 H45 Ir N6
• Calculated formula: C69 H45 Ir N6
• SMILES: [Ir]123([n]4c(c5ccc(n6c7ccccc7c7ccccc67)cc15)cccc4)([n]1c(cccc1)c1ccc(n4c5ccccc5c5ccccc45)cc21)[n]1c(cccc1)c1ccc(n2c4ccccc4c4ccccc24)cc31
• Title of publication: Conjugated microporous polycarbazole containing tris(2-phenylpyridine)iridium(iii) complexes: phosphorescence, porosity, and heterogeneous organic photocatalysis
• Authors of publication: Pan, Long; Xu, Meng-Ying; Feng, Li-Juan; Chen, Qi; He, Yu-Jian; Han, Bao-Hang
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2299
• a: 22.825 ± 0.003 Å
• b: 22.825 ± 0.003 Å
• c: 22.825 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11891 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No