Information card for entry 2015204

Structure parameters

• Common name: Diisonicotinamidium squarate
• Chemical name: bis(4-carbamoylpyridinium) squarate
• Formula: C16 H14 N4 O6
• Calculated formula: C16 H14 N4 O6
• SMILES: C(=O)(c1cc[nH+]cc1)N.C1(=O)C(=O)C([O-])=C1[O-].C(=O)(c1cc[nH+]cc1)N
• Title of publication: Proton sharing in bis(4-carbamoylpyridinium) squarate
• Authors of publication: Köroglu, Ahmet; Bulut, Ahmet; Uçar, Ibrahim; Nichol, Gary S.; Harrington, Ross W.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o678 - o680
• a: 11.959 ± 0.002 Å
• b: 10.691 ± 0.002 Å
• c: 12.257 ± 0.003 Å
• α: 90°
• β: 104.93 ± 0.03°
• γ: 90°
• Cell volume: 1514.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes