Information card for entry 1516358

Structure parameters

• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: NC(=O)c1ccncc1.NC(=O)c1ccncc1.OC(=O)C(=O)O
• Title of publication: Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
• Authors of publication: Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 50
• Pages of publication: 13985 - 13997
• a: 3.68 Å
• b: 7.595 ± 0.006 Å
• c: 12.501 ± 0.009 Å
• α: 85.69 ± 0.05°
• β: 88.01 ± 0.05°
• γ: 84.22 ± 0.04°
• Cell volume: 346.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No