Information card for entry 7219986

Structure parameters

• Chemical name: bis(isonicotinamide)-d-oxalic acid Form II
• Formula: C14 H8 D6 N4 O6
• Calculated formula: C14 H8 D6 N4 O6
• SMILES: O(C(=O)C(=O)[O-])[2H].O=C(N([2H])[2H])c1ccncc1.O=C(N([2H])[2H])c1cc[n+](cc1)[2H]
• Title of publication: Isotopomeric polymorphism in a “doubly-polymorphic” multi-component molecular crystal
• Authors of publication: Schmidtmann, Marc; Middlemiss, Derek S.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5273
• a: 6.9765 ± 0.0007 Å
• b: 8.1978 ± 0.0008 Å
• c: 13.1421 ± 0.001 Å
• α: 106.725 ± 0.005°
• β: 92.458 ± 0.005°
• γ: 105.171 ± 0.006°
• Cell volume: 689.04 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No