Information card for entry 4083627

Structure parameters

• Formula: C56 H47 Ir N4 O3
• Calculated formula: C56 H43 Ir N4 O3
• SMILES: [Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)C(=O)c1ccc(cc1)C.O.O
• 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: 13.8753 ± 0.0015 Å
• b: 22.28 ± 0.002 Å
• c: 15.5951 ± 0.0016 Å
• α: 90°
• β: 96.397 ± 0.002°
• γ: 90°
• Cell volume: 4791.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1228
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No