Information card for entry 7212462

Structure parameters

• Common name: (adipic acid).(isonicotinic acid hydrazide)2
• Chemical name: (adipic acid).(isonicotinic acid hydrazide)2
• Formula: C18 H24 N6 O6
• Calculated formula: C18 H24 N6 O6
• SMILES: c1(ccncc1)C(=O)NN.C(=O)(CCCCC(=O)O)O.c1(ccncc1)C(=O)NN
• Title of publication: One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2856
• a: 6.3361 ± 0.0004 Å
• b: 3.8795 ± 0.0002 Å
• c: 39.723 ± 0.002 Å
• α: 90°
• β: 90.122 ± 0.005°
• γ: 90°
• Cell volume: 976.42 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No