Information card for entry 7224165

Structure parameters

• Formula: C20 H19 N3 O9
• Calculated formula: C20 H19 N3 O9
• SMILES: C(=O)([O-])c1c(O)cccc1O.C(=O)([O-])c1c(O)cccc1O.C(=O)(N[NH3+])c1cc[nH+]cc1
• Title of publication: The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study
• Authors of publication: Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 15868
• a: 7.6313 ± 0.0007 Å
• b: 7.8438 ± 0.0007 Å
• c: 17.8835 ± 0.0017 Å
• α: 81.836 ± 0.003°
• β: 88.72 ± 0.003°
• γ: 64.742 ± 0.003°
• Cell volume: 957.45 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No