Information card for entry 4078251

Structure parameters

• Common name: Ir(TTP)(NMe3)Cl (Compound #3)
• Formula: C53 H49 Cl5 Ir N5
• Calculated formula: C53 H49 Cl5 Ir N5
• SMILES: [Ir]123(Cl)([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](C)(C)C.ClCCl.ClCCl
• Title of publication: Olefin Cyclopropanation Catalyzed by Iridium(III) Porphyrin Complexes
• Authors of publication: Anding, Bernie J.; Ellern, Arkady; Woo, L. Keith
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3628
• a: 13.0353 ± 0.0011 Å
• b: 15.4171 ± 0.0013 Å
• c: 24.578 ± 0.002 Å
• α: 90°
• β: 102.061 ± 0.001°
• γ: 90°
• Cell volume: 4830.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No