Information card for entry 4082468

Structure parameters

• Formula: C58 H36 Br2 Ir N5 S2
• Calculated formula: C58 H36 Br2 Ir N5 S2
• SMILES: [Ir]123([n]4c5ccccc5sc4c4ccccc24)([n]2c4ccccc4sc2c2ccccc32)n2c(c(Br)c(c2N=c2[n]1c(c(Br)c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cyclometalated Iridium(III) Complexes of Azadipyrromethene Chromophores
• Authors of publication: Deligonul, Nihal; Browne, Amberle R.; Golen, James A.; Rheingold, Arnold L.; Gray, Thomas G.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 637
• a: 9.484 ± 0.0005 Å
• b: 40.549 ± 0.002 Å
• c: 12.0231 ± 0.0006 Å
• α: 90°
• β: 94.717 ± 0.002°
• γ: 90°
• Cell volume: 4608 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No