Information card for entry 4081131

Structure parameters

• Formula: C28 H29 Cl3 Ir N3 Sn
• Calculated formula: C28 H29 Cl3 Ir N3 Sn
• SMILES: [Ir]12345([Sn](Cl)(Cl)Cl)([n]6c7n(cc6c6ccccc16)c1c(cc7)c(cc(n1)C)C)[c]1([c]4(C)[c]5([c]2([c]31C)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: 36.268 ± 0.005 Å
• b: 9.3125 ± 0.0012 Å
• c: 18.14 ± 0.002 Å
• α: 90°
• β: 92.872 ± 0.003°
• γ: 90°
• Cell volume: 6119 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No