Information card for entry 4078901

Structure parameters

• Formula: C20 H29 I3 Ir N5
• Calculated formula: C20 H29 I3 Ir N5
• SMILES: [Ir]1(I)(=C2N(C=CN2CCCC)C2C=1C=CN(C=2)CCCC)(I)([N]#CC)[N]#CC.[I-]
• Title of publication: Rhodium and Iridium Complexes with ChelatingC‒C′-Imidazolylidene‒Pyridylidene Ligands: Systematic Approach to Normal, Abnormal, and Remote Coordination Modes
• Authors of publication: Segarra, Candela; Mas-Marzá, Elena; Mata, José A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5169
• a: 8.1564 ± 0.0004 Å
• b: 13.2101 ± 0.0006 Å
• c: 14.2977 ± 0.0007 Å
• α: 108.985 ± 0.004°
• β: 102.089 ± 0.004°
• γ: 98.667 ± 0.004°
• Cell volume: 1383.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No