Information card for entry 7212463

Structure parameters

• Common name: (pimelic acid).(isonicotinic acid hydrazide)
• Chemical name: (pimelic acid).(isonicotinic acid hydrazide)
• Formula: C13 H19 N3 O5
• Calculated formula: C13 H19 N3 O5
• SMILES: c1(ccncc1)C(=O)NN.C(=O)(CCCCCC(=O)O)O
• 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: 5.1055 ± 0.0005 Å
• b: 7.4175 ± 0.0006 Å
• c: 19.3653 ± 0.0015 Å
• α: 94.328 ± 0.006°
• β: 93.12 ± 0.006°
• γ: 103.66 ± 0.007°
• Cell volume: 708.61 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No