Information card for entry 2020421

Structure parameters

• Chemical name: 1,1'-(1,2-Phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate)
• Formula: C16 H16 F6 N4 O6 S2
• Calculated formula: C16 H16 F6 N4 O6 S2
• SMILES: c1n(cc[n+]1c1ccccc1n1cc[n+](c1)C)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: The search for formal electrostatic effects on molecular conformation and crystal packing: crystal structure of 2,2''-disubstituted (H <i>versus</i> PPh~2~) 1,1'-(1,2-phenylene)bis(3-methyl-1<i>H</i>-imidazol-3-ium) bis(trifluoromethanesulfonate)
• Authors of publication: Duhayon, Carine; Canac, Yves; Dubrulle, Laurent; Maaliki, Carine; Chauvin, Remi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 198 - 202
• a: 11.37505 ± 0.00013 Å
• b: 16.09785 ± 0.00017 Å
• c: 11.60677 ± 0.00014 Å
• α: 90°
• β: 96.0475 ± 0.0011°
• γ: 90°
• Cell volume: 2113.53 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes