Information card for entry 7208173

Structure parameters

• Chemical name: (4-(diazan-2-ium-1-ylcarbonyl)pyridinium)?(but-2-yn-1-olate)2
• Formula: C14 H15 N3 O5
• Calculated formula: C14 H15 N3 O5
• SMILES: c1(cc[nH+]cc1)C(=O)N[NH3+].C(=O)(C#CC)[O-].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: 6.8587 ± 0.0007 Å
• b: 13.6008 ± 0.0015 Å
• c: 31.175 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2908.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No