Information card for entry 2007450

Structure parameters

• Common name: Methylphenylammonium hydrogen dipicolinate
• Chemical name: Methylphenylammonium hydrogen 2,6-pyridinecarboxylate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: C(=O)(O)c1nc(C(=O)[O-])ccc1.c1(ccccc1)[NH2+]C
• Title of publication: Methylphenylammonium Hydrogen 2,6-Pyridinedicarboxylate at 158K
• Authors of publication: Ng, Seik Weng; Turnbull, Mark M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1025 - 1027
• a: 11.834 ± 0.002 Å
• b: 8.841 ± 0.002 Å
• c: 12.889 ± 0.002 Å
• α: 90°
• β: 93.41 ± 0.02°
• γ: 90°
• Cell volume: 1346.1 ± 0.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• 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: 0.103
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for all reflections: 0.737
• Goodness-of-fit parameter for significantly intense reflections: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No