Information card for entry 7249354

Structure parameters

• Formula: C7 H8 I N4 O2
• Calculated formula: C7 H8 I 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: 6.0794 ± 0.0001 Å
• b: 16.9054 ± 0.0003 Å
• c: 9.2013 ± 0.0002 Å
• α: 90°
• β: 99.973 ± 0.002°
• γ: 90°
• Cell volume: 931.37 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No