Information card for entry 4081128

Structure parameters

• Formula: C28 H29 Cl Ir N3
• Calculated formula: C28 H29 Cl Ir N3
• SMILES: [Ir]12345(Cl)([n]6c7n(c8nc(C)cc(c8cc7)C)cc6c6c2cccc6)[c]2([c]4([c]3([c]5([c]12C)C)C)C)C
• Title of publication: Cyclometalations on the Imidazo[1,2-a][1,8]naphthyridine Framework
• Authors of publication: Daw, Prosenjit; Ghatak, Tapas; Doucet, Henri; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4306
• a: 8.1749 ± 0.0012 Å
• b: 8.8499 ± 0.0012 Å
• c: 19.461 ± 0.003 Å
• α: 91.866 ± 0.002°
• β: 99.966 ± 0.002°
• γ: 104.267 ± 0.002°
• Cell volume: 1339.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No