Information card for entry 2215688

Structure parameters

• Chemical name: 4-carbamoylpyridinium dihydrogen phosphate
• Formula: C6 H9 N2 O5 P
• Calculated formula: C6 H9 N2 O5 P
• SMILES: C(=O)(c1cc[nH+]cc1)N.OP(=O)(O)[O-]
• Title of publication: 4-Carbamoylpyridinium dihydrogen phosphate
• Authors of publication: Gholivand, Khodayar; Zare , Karim; Afshar, Farzaneh; Shariatinia, Zahra; Khavasi, Hamid Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4027 - o4027
• a: 4.7748 ± 0.0007 Å
• b: 23.629 ± 0.007 Å
• c: 8.34 ± 0.003 Å
• α: 90°
• β: 103.94 ± 0.03°
• γ: 90°
• Cell volume: 913.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes