Information card for entry 4069819

Structure parameters

• Formula: C13 H16 I2 N2
• Calculated formula: C13 H16 I2 N2
• SMILES: c1n(cc[n+]1c1c(cc(cc1C)C)C)CI.[I-]
• Title of publication: Synthesis of N-Heterocyclic Carbene-Sulfonate Palladium Complexes
• Authors of publication: Nagai, Yusuke; Kochi, Takuya; Nozaki, Kyoko
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6131
• a: 8.193 ± 0.01 Å
• b: 17.064 ± 0.017 Å
• c: 22.8 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3188 ± 7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No