Information card for entry 4336717

Structure parameters

• Formula: C40 H34 Ir N3
• Calculated formula: C40 H34 Ir N3
• SMILES: [Ir]1234([n]5c(=Nc6n1c(c1ccccc1)cc6c1ccccc1)c(c1ccccc1)cc5c1ccccc1)[CH]1=[CH]2CC[CH]4=[CH]3CC1
• Title of publication: Azadipyrromethene Complexes of d8 Metal Centers: Rhodium(I), Iridium(I), Palladium(II), and Platinum(II)
• Authors of publication: Nihal Deligonul; Thomas G. Gray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13048 - 13057
• a: 10.2972 ± 0.0009 Å
• b: 13.2627 ± 0.0011 Å
• c: 22.439 ± 0.0019 Å
• α: 90°
• β: 101.634 ± 0.001°
• γ: 90°
• Cell volume: 3001.5 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No