Information card for entry 8102568

Structure parameters

• Chemical name: 4-fluoro-phenylguanidinium methanesulfonic acid
• Formula: C8 H12 F N3 O3 S
• Calculated formula: C8 H12 F N3 O3 S
• SMILES: c1(ccc(cc1)F)NC(=[NH2+])N.CS(=O)(=O)[O-]
• Title of publication: Crystal structure of 4-fluorophenylguanidinium methanesulfonate, [C7H9FN3][CH3SO3]
• Authors of publication: Chang-Mei Wei; Ming Ji; San-Jun Zhi; Dong Ke; Wei-Feng Wan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 519
• a: 5.9671 ± 0.0011 Å
• b: 13.46 ± 0.002 Å
• c: 14.275 ± 0.002 Å
• α: 90°
• β: 99.232 ± 0.007°
• γ: 90°
• Cell volume: 1131.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No