Information card for entry 4081129

Structure parameters

• Formula: C26 H25 Cl Ir N3
• Calculated formula: C26 H25 Cl Ir N3
• SMILES: [Ir]12345(Cl)([n]6c7n(cc6)c6ncccc6cc7c6c4cccc6)[c]4([c]2([c]1([c]3([c]54C)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: 8.4305 ± 0.0014 Å
• b: 8.9632 ± 0.0015 Å
• c: 15.168 ± 0.003 Å
• α: 88.613 ± 0.003°
• β: 81.547 ± 0.003°
• γ: 75.942 ± 0.003°
• Cell volume: 1099.7 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No