Information card for entry 2015282

Structure parameters

• Chemical name: (3-Hydroxy-2-pyridylmethyl)dimethylammonium dihydrogenphosphate
• Formula: C8 H15 N2 O5 P
• Calculated formula: C8 H15 N2 O5 P
• SMILES: P(=O)([O-])(O)O.c1(cccnc1C[NH+](C)C)O
• Title of publication: (3-Hydroxy-2-pyridylmethyl)dimethylammonium dihydrogenphosphate
• Authors of publication: Demir, Selcuk; Yilmaz, Veysel T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o216 - o218
• a: 10.7601 ± 0.0002 Å
• b: 11.9724 ± 0.0002 Å
• c: 8.9122 ± 0.0001 Å
• α: 90°
• β: 109.358 ± 0.0011°
• γ: 90°
• Cell volume: 1083.2 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes