Information card for entry 2108025

Structure parameters

• Formula: C14 H22 F6 N4 O6 Si
• Calculated formula: C14 H22 F6 N4 O6 Si
• SMILES: c1(c(cc(cc1)N(=O)=O)C)[NH3+].F[Si](F)(F)(F)([F-])[F-].O.c1(c(cc(cc1)N(=O)=O)C)[NH3+].O
• Title of publication: Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach
• Authors of publication: Daszkiewicz, Marek; Mielcarek, Agnieszka
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 916 - 926
• a: 15.0445 ± 0.0008 Å
• b: 8.8682 ± 0.0004 Å
• c: 8.1133 ± 0.0004 Å
• α: 90°
• β: 104.638 ± 0.005°
• γ: 90°
• Cell volume: 1047.32 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes