Information card for entry 7225824

Structure parameters

• Formula: C6 H10 N3 O5.5 S
• Calculated formula: C6 H10 N3 O5.5 S
• SMILES: S(=O)(=O)([O-])[O-].O.O=C(N[NH3+])c1cc[nH+]cc1
• Title of publication: Supramolecular synthesis and thermochemical investigations of pharmaceutical inorganic isoniazid salts
• Authors of publication: de Melo, Cristiane C.; de Sousa Carvalho, Paulo; Diniz, Luan F.; D'Vries, Richard F.; Ayala, Alejandro P.; Ellena, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6378
• a: 6.9562 ± 0.0003 Å
• b: 19.7321 ± 0.0008 Å
• c: 13.4459 ± 0.0006 Å
• α: 90°
• β: 93.4175 ± 0.0013°
• γ: 90°
• Cell volume: 1842.31 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0594
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No