Information card for entry 2019388

Structure parameters

• Chemical name: 1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium tetrafluoroborate
• Formula: C7 H9 B F4 N4 O2
• Calculated formula: C7 H9 B F4 N4 O2
• SMILES: [B](F)(F)(F)[F-].O=C1N(C(=O)N(c2[nH+]c[nH]c12)C)C
• Title of publication: Four salt phases of theophylline
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 220 - 224
• a: 13.0883 ± 0.0004 Å
• b: 6.0413 ± 0.0001 Å
• c: 14.5542 ± 0.0004 Å
• α: 90°
• β: 115.306 ± 0.003°
• γ: 90°
• Cell volume: 1040.37 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No