Information card for entry 7219985

Structure parameters

• Chemical name: bis(isonicotinamide)-d-oxalic acid Form I
• Formula: C14 H8 D6 N4 O6
• Calculated formula: C14 H8 D6 N4 O6
• SMILES: C(=O)([O-])C(=O)[O-].c1cc(cc[n+]1[2H])C(=O)N([2H])[2H].c1cc(cc[n+]1[2H])C(=O)N([2H])[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: 3.7233 ± 0.0003 Å
• b: 7.4294 ± 0.0005 Å
• c: 12.3158 ± 0.001 Å
• α: 98.262 ± 0.004°
• β: 90.019 ± 0.004°
• γ: 91.709 ± 0.005°
• Cell volume: 336.99 ± 0.04 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: 0.0373
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No