Information card for entry 8104970

Structure parameters

• Formula: C10 H17 F6 N4 O P S2
• Calculated formula: C10 H17.01 F6 N4 O P S2
• Title of publication: Crystal structure of 2-(3-((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: 93 - 95
• a: 8.7848 ± 0.0009 Å
• b: 9.8894 ± 0.0011 Å
• c: 18.802 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No