Information card for entry 4327287

Structure parameters

• Formula: C48 H28 Ir2 N4 O4
• Calculated formula: C48 H28 Ir2 N4 O4
• SMILES: c1c2cc3C(=c4ccc(C(=c5ccc6=C(c7ccc(=C2c2ccccc2)[n]7[Ir](n56)(C#[O])C#[O])c2ccccc2)c2ccccc2)[n]4[Ir](n13)(C#[O])C#[O])c1ccccc1
• Title of publication: Bis[iridium(I)] Complex of Inverted N-Confused Porphyrin
• Authors of publication: Motoki Toganoh; Jo Konagawa; Hiroyuki Furuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 3852 - 3854
• a: 11.305 ± 0.002 Å
• b: 12.171 ± 0.002 Å
• c: 16.957 ± 0.003 Å
• α: 105.996 ± 0.003°
• β: 96.263 ± 0.003°
• γ: 115.318 ± 0.003°
• Cell volume: 1957 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No