Information card for entry 7208172

Structure parameters

• Chemical name: ((4-(hydrazinylcarbonyl)pyridinium)?(but-2-yn-1-olate)
• Formula: C10 H11 N3 O3
• Calculated formula: C10 H11 N3 O3
• SMILES: c1(cc[nH+]cc1)C(=O)NN.C(=O)(C#CC)[O-]
• Title of publication: Stoichiometric variation in two molecular salts of the anti-tuberculosis drug isoniazid with 2-butynoic acid
• Authors of publication: Chiya, Thabang J.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5124
• a: 3.7849 ± 0.0001 Å
• b: 7.6754 ± 0.0003 Å
• c: 18.1962 ± 0.0006 Å
• α: 90°
• β: 94.825 ± 0.002°
• γ: 90°
• Cell volume: 526.74 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No