Information card for entry 7241580

Structure parameters

• Formula: C7 H10 N4 O3
• Calculated formula: C7 H10 N4 O3
• Title of publication: Physical stability enhancement and antimicrobial properties of a sodium ionic cocrystal with theophylline
• Authors of publication: Majodina, Siphumelele; Ndima, Lubabalo; Abosede, Olufunso O.; Hosten, Eric C.; Lorentino, Carolline M. A.; Frota, Heloísa F.; Sangenito, Leandro S.; Branquinha, Marta H.; Santos, André L. S.; Ogunlaja, Adeniyi S.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 335 - 352
• a: 4.472 ± 0.0002 Å
• b: 15.3544 ± 0.0005 Å
• c: 13.1342 ± 0.0004 Å
• α: 90°
• β: 97.953 ± 0.002°
• γ: 90°
• Cell volume: 893.18 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No