Information card for entry 4316675

Structure parameters

• Formula: C42 H35 Ir N4 O3
• Calculated formula: C42 H35 Ir N4 O3
• SMILES: C1CCCO1.c1cccc2c3ccccc3[Ir]34(c5c(c6cccc[n]36)cccc5)([n]12)n1cccc1C(=c1ccc[n]41)c1ccc(cc1)C(=O)O
• Title of publication: Carboxylic Acid Appended Dipyrrin for the Formation of a Hexanuclear Iridium/Copper Paddlewheel Complex
• Authors of publication: Catherine Bronner; Stéphane A. Baudron; Mir Wais Hosseini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8659 - 8661
• a: 11.5527 ± 0.0003 Å
• b: 12.4373 ± 0.0003 Å
• c: 13.4665 ± 0.0003 Å
• α: 77.82 ± 0.001°
• β: 69.986 ± 0.001°
• γ: 69.906 ± 0.001°
• Cell volume: 1697.82 ± 0.07 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: 0.0697
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No