Information card for entry 4516858

Structure parameters

• Formula: C23 H26 I2 N4 O2
• Calculated formula: C23 H26 I2 N4 O2
• SMILES: c1n(cc[n+]1CCOc1ccccc1)Cn1c[n+](cc1)CCOc1ccccc1.[I-].[I-]
• Title of publication: From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
• Authors of publication: Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1392 - 1399
• a: 36.0917 ± 0.0015 Å
• b: 5.1773 ± 0.0002 Å
• c: 13.821 ± 0.0006 Å
• α: 90°
• β: 91.583 ± 0.001°
• γ: 90°
• Cell volume: 2581.57 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0243
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No