Information card for entry 7224167

Structure parameters

• Formula: C14 H2 N3 O5
• Calculated formula: C14 H13 N3 O5
• 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: 6.9555 ± 0.0003 Å
• b: 9.2797 ± 0.0004 Å
• c: 11.0293 ± 0.0005 Å
• α: 97.828 ± 0.002°
• β: 99.815 ± 0.003°
• γ: 100.154 ± 0.002°
• Cell volume: 680.26 ± 0.05 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: 0.0562
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No