Information card for entry 7249353

Structure parameters

• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• Title of publication: Supramolecular architecture of theophylline polymorphs, monohydrate and co-crystals with iodine: study from the energetic viewpoint
• Authors of publication: Konovalova, Irina S.; Shishkina, Svitlana V.; Wyshusek, Maik; Patzer, Michael; Reiss, Guido J.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 29774 - 29788
• a: 3.8744 ± 0.0004 Å
• b: 12.8898 ± 0.0009 Å
• c: 8.1167 ± 0.0006 Å
• α: 90°
• β: 98.965 ± 0.008°
• γ: 90°
• Cell volume: 400.4 ± 0.06 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No