Information card for entry 4085123

Structure parameters

• Formula: C37 H29 Ir N4 S3
• Calculated formula: C37 H29 Ir N4 S3
• SMILES: c12ccccc1c1[n](c3ccccc3s1)[Ir]12(c2ccccc2c2[n]1c1ccccc1s2)([n]1c(C)cc(C)[nH]1)Sc1ccccc1
• Title of publication: Fluoride Complexes of Cyclometalated Iridium(III)
• Authors of publication: Maity, Ayan; Stanek, Robert J.; Anderson, Bryce L.; Zeller, Matthias; Hunter, Allen D.; Moore, Curtis E.; Rheingold, Arnold L.; Gray, Thomas G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 109
• a: 16.573 ± 0.002 Å
• b: 11.8257 ± 0.0015 Å
• c: 16.296 ± 0.002 Å
• α: 90°
• β: 98.46 ± 0.002°
• γ: 90°
• Cell volume: 3159.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No