Information card for entry 1519252

Structure parameters

• Formula: C29 H28 Cl2 Ir N2 P S2
• Calculated formula: C29 H28 Cl2 Ir N2 P S2
• SMILES: [Ir]12345(Cl)([S]=P(N=C6Sc7c(N16)ccc(Cl)c7)(c1ccccc1)c1ccccc1)[c]1([c]2(C)[c]5(C)[c]3([c]41C)C)C
• Title of publication: C29H28Cl2IrN2PS2
• Authors of publication: Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 738
• a: 7.9797 ± 0.0001 Å
• b: 16.1834 ± 0.0002 Å
• c: 21.5337 ± 0.0003 Å
• α: 90°
• β: 90.409 ± 0.001°
• γ: 90°
• Cell volume: 2780.76 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No