Information card for entry 7241581

Structure parameters

• Formula: C14 H20 Cl N8 Na O10
• Calculated formula: C14 H20 Cl N8 Na O10
• 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: 20.7314 ± 0.0007 Å
• b: 9.6579 ± 0.0003 Å
• c: 10.6217 ± 0.0004 Å
• α: 90°
• β: 92.531 ± 0.002°
• γ: 90°
• Cell volume: 2124.62 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No