Information card for entry 7003991

Structure parameters

• Formula: C20 H29 Cl2 Ir N4 Se2
• Calculated formula: C20 H29 Cl2 Ir N4 Se2
• SMILES: [Ir]12345([Se]=c6n(ccn6CCn6c(=[Se]1)n(cc6)C)C)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
• Title of publication: Syntheses and structures of half-sandwich iridium(iii) and rhodium(iii) complexes with organochalcogen (S, Se) ligands bearing N-methylimidazole and their use as catalysts for norbornene polymerization
• Authors of publication: Jia, Wei-Guo; Huang, Yuan-Biao; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5612 - 5620
• a: 9.878 ± 0.003 Å
• b: 10.131 ± 0.004 Å
• c: 12.619 ± 0.004 Å
• α: 83.622 ± 0.005°
• β: 73.845 ± 0.005°
• γ: 87.65 ± 0.005°
• Cell volume: 1205.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No