Information card for entry 4309518

Structure parameters

• Formula: C28 H30 Cl Ir N2
• Calculated formula: C28 H30 Cl Ir N2
• SMILES: [Ir]1234(Cl)([n]5ccccc5C5=C(C(=C([C]15=[CH2]2)C)C)C)[n]1ccccc1C1=C(C(=C([C]31=[CH2]4)C)C)C
• Title of publication: Novel η1-N,η2-C,C-Binding Mode between Pyridinyl-Functionalized Cyclopentadienyl Ligands and Iridium
• Authors of publication: Alex S. Ionkin; William J. Marshall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6244 - 6247
• a: 7.9608 ± 0.0015 Å
• b: 18.256 ± 0.004 Å
• c: 16.595 ± 0.003 Å
• α: 90°
• β: 98.9 ± 0.003°
• γ: 90°
• Cell volume: 2382.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No