Information card for entry 4083055

Structure parameters

• Formula: C72 H74 Ir N7 O4
• Calculated formula: C72 H74 Ir N7 O4
• SMILES: [Ir]123(C(=O)NCc4ccccc4)([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccc(C)cc4)n18)c1ccc(C)cc1)[n]27)c1ccc(C)cc1)n36)c1ccc(C)cc1)[n]1ccn(C)c1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Addition of Amines to a Carbonyl Ligand: Syntheses, Characterization, and Reactivities of Iridium(III) Porphyrin Carbamoyl Complexes
• Authors of publication: Dairo, Taiwo O.; Ellern, Arkady; Angelici, Robert J.; Woo, L. Keith
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2266
• a: 9.833 ± 0.003 Å
• b: 16.673 ± 0.005 Å
• c: 20.164 ± 0.007 Å
• α: 77.2 ± 0.005°
• β: 86.527 ± 0.005°
• γ: 81.073 ± 0.005°
• Cell volume: 3183.4 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No