Information card for entry 4348945

Structure parameters

• Formula: C60 H44 Ir N3
• Calculated formula: C60 H44 Ir N3
• SMILES: c12c3ccccc3c3=C(c4c5ccccc5c5C(=c6c7ccccc7c(C(=C1c1ccccc1)c1ccccc1)[n]6[Ir]167([CH]8=[CH]1CCC6CCC78)([n]23)n45)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Characterization of an Iridium Triphyrin Complex.
• Authors of publication: Xue, Songlin; Kuzuhara, Daiki; Aratani, Naoki; Yamada, Hiroko
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10106 - 10109
• a: 11.906 ± 0.004 Å
• b: 13.081 ± 0.004 Å
• c: 15.435 ± 0.004 Å
• α: 98.325 ± 0.005°
• β: 106.248 ± 0.005°
• γ: 106.072 ± 0.005°
• Cell volume: 2152.4 ± 1.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No