Information card for entry 2013630

Structure parameters

• Chemical name: Dinicotinamidium squarate
• Formula: C16 H14 N4 O6
• Calculated formula: C16 H14 N4 O6
• SMILES: C1(=O)C(=O)C([O-])=C1[O-].C(=O)(c1c[nH+]ccc1)N.C(=O)(c1c[nH+]ccc1)N
• Title of publication: Dinicotinamidium squarate
• Authors of publication: Bulut, Ahmet; Yesilel, Okan Zafer; Dege, Necmi; Icbudak, Hasan; Olmez, Halis; Buyukgungor, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o727 - o729
• a: 13.2377 ± 0.0015 Å
• b: 5.3623 ± 0.0004 Å
• c: 11.5142 ± 0.0016 Å
• α: 90°
• β: 109.822 ± 0.01°
• γ: 90°
• Cell volume: 768.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes