Information card for entry 1520372

Structure parameters

• Formula: C18 H29 Cl2 Ir N2
• Calculated formula: C18 H29 Cl2 Ir N2
• SMILES: Cl[Ir]1234(Cl)(=C5N(C=CN5C)CCCC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: C18H29N2Cl2Ir
• Authors of publication: Marr, Andrew; Penn-Kook, Annie; Lacroix, Sophie; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 701
• a: 13.251 ± 0.0002 Å
• b: 8.739 ± 0.0002 Å
• c: 17.9308 ± 0.0004 Å
• α: 90°
• β: 110.145 ± 0.001°
• γ: 90°
• Cell volume: 1949.37 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No