Information card for entry 4343612

Structure parameters

• Formula: C37 H28 Ir N3 O S2
• Calculated formula: C37 H28 Ir N3 O S2
• SMILES: O1[Ir]23([n]4c(sc5c4cccc5)c4ccccc24)([n]2c(sc4ccccc24)c2c3cccc2)[N](=C(C=C1C)C)c1ccccc1
• Title of publication: Manipulating the Excited States of Cyclometalated Iridium Complexes with β-Ketoiminate and β-Diketiminate Ligands.
• Authors of publication: Radwan, Yousf K.; Maity, Ayan; Teets, Thomas S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7122 - 7131
• a: 16.925 ± 0.004 Å
• b: 9.708 ± 0.002 Å
• c: 18.743 ± 0.004 Å
• α: 90°
• β: 94.194 ± 0.003°
• γ: 90°
• Cell volume: 3071.4 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0184
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No