Information card for entry 8103174

Structure parameters

• Chemical name: 4-phenylbutylammonium dihydrogenphosphate
• Formula: C10 H18 N O4 P
• Calculated formula: C10 H18 N O4 P
• SMILES: P(=O)([O-])(O)O.[NH3+]CCCCc1ccccc1
• Title of publication: Crystal structure of 4-phenylbutylammonium dihydrogen phosphate, [C6H5(CH2)4NH3)](H2PO4)
• Authors of publication: Jaeun Kang; Kyungna Jung; Jeesun Ahn; Yeonsun Jung; Seonhong Kim; Yumi Lee; Hoseop Yun; Junghwan Do
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 423
• a: 7.2178 ± 0.0014 Å
• b: 36.6 ± 0.007 Å
• c: 9.1878 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No