Information card for entry 8104973

Structure parameters

• Formula: C10 H17 F6 N4 O P S2
• Calculated formula: C10 H16.99 F6 N4 O P S2
• Title of publication: The crystal structure of 2-(4-((carbamimidoylthio)methyl)benzyl)isothiouronium hexafluorophosphate monohydrate, C10H17F6N4OPS2
• Authors of publication: Eigner, Václav; Holakovský, Roman
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 105 - 107
• a: 13.0455 ± 0.0012 Å
• b: 12.6114 ± 0.0012 Å
• c: 10.7642 ± 0.001 Å
• α: 90°
• β: 99.546 ± 0.008°
• γ: 90°
• Cell volume: 1746.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for significantly intense reflections: 1.96
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No