Information card for entry 7040267

Structure parameters

• Chemical name: (8,12,13,17-tetraethyl-7,18-dimethyl-21-carbabenzo(b)porphyrinato)-dipyridyl-iridium(iii) chloroform solvate
• Formula: C45 H44 Ir N5
• Calculated formula: C45 H44 Ir N5
• SMILES: [Ir]123(c4c5c6ccccc6c4=Cc4n1c(c(c4C)CC)C=c1[n]2c(C=c2n3c(=C5)c(c2CC)C)c(c1CC)CC)([n]1ccccc1)[n]1ccccc1
• Title of publication: Rhodium(i), rhodium(iii) and iridium(iii) carbaporphyrins.
• Authors of publication: Adiraju, Venkata A. K.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13691 - 13694
• a: 26.5093 ± 0.001 Å
• b: 15.8108 ± 0.0006 Å
• c: 23.0204 ± 0.0009 Å
• α: 90°
• β: 123.126 ± 0.002°
• γ: 90°
• Cell volume: 8080.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No