Information card for entry 4083630

Structure parameters

• Formula: C62 H48 Cl Ir N4 O
• Calculated formula: C62 H48 Cl Ir N4 O
• SMILES: [Ir]123(C(=O)c4ccc(Cl)cc4)n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccc(cc4)C)[n]18)c1ccc(cc1)C)n27)c1ccc(cc1)C)[n]36)c1ccc(cc1)C.c1(ccccc1)C
• Title of publication: Syntheses of Acyliridium Porphyrins by Aldehydic Carbon−Hydrogen Bond Activation with Iridium(III) Porphyrin Chloride and Methyl
• Authors of publication: Song, Xu; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 965
• a: 11.239 ± 0.002 Å
• b: 18.548 ± 0.003 Å
• c: 24.007 ± 0.005 Å
• α: 90°
• β: 98.714 ± 0.004°
• γ: 90°
• Cell volume: 4946.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No