Information card for entry 7218830

Structure parameters

• Chemical name: [2a]I2
• Formula: C36 H36 I2 N8 O4
• Calculated formula: C36 H36 I2 N8 O4
• SMILES: c1c2c(cc3c1n(c[n+]3CC)CC)C(=O)N(C2=O)c1ccc(N2C(=O)c3cc4c(cc3C2=O)[n+](cn4CC)CC)cc1.[I-].N#CC.[I-].N#CC
• Title of publication: Symmetrical non-chelating poly-N-heterocyclic carbenes
• Authors of publication: Chen, Ying-Hsuan; Peng, Kai-En; Lee, Gene-Hsiang; Peng, Shie-Ming; Chiu, Ching-Wen
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 107
• Pages of publication: 62789
• a: 21.0444 ± 0.001 Å
• b: 12.4275 ± 0.0005 Å
• c: 15.2824 ± 0.0007 Å
• α: 90°
• β: 114.665 ± 0.002°
• γ: 90°
• Cell volume: 3632.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No