Information card for entry 2014162

Structure parameters

• Formula: C10 H8 N2 O5
• Calculated formula: C10 H8 N2 O5
• SMILES: c1c(C(=O)N)[nH+]ccc1.C1(=C([O-])C(=O)C1=O)O
• Title of publication: Picolinamidium squarate and di-<i>p</i>-toluidinium squarate dihydrate
• Authors of publication: Uçar, İbrahim; Bulut, Ahmet; Yes̨ilel, Okan Zafer; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o585 - o588
• a: 6.302 ± 0.005 Å
• b: 9.076 ± 0.005 Å
• c: 17.531 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1002.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes