Information card for entry 2108024

Structure parameters

• Formula: C14 H18 F6 N4 O4 Si
• Calculated formula: C14 H18 F6 N4 O4 Si
• SMILES: F[Si](F)(F)(F)([F-])[F-].c1(c(cc(cc1)N(=O)=O)C)[NH3+].c1(c(cc(cc1)N(=O)=O)C)[NH3+]
• 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: 6.1643 ± 0.0003 Å
• b: 10.2128 ± 0.0004 Å
• c: 29.824 ± 0.0016 Å
• α: 90°
• β: 92.439 ± 0.004°
• γ: 90°
• Cell volume: 1875.86 ± 0.15 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: 0.0677
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes