Information card for entry 7236198

Structure parameters

• Common name: HPBA + Theophylline
• Formula: C13 H15 B N4 O5
• Calculated formula: C13 H15 B N4 O5
• Title of publication: Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids
• Authors of publication: TalwelkarShimpi, Mayura; Öberg, Sven; Giri, Lopamudra; Pedireddi, V. R.
• Journal of publication: RSC Advances
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 49
• Pages of publication: 43060
• a: 12.858 ± 0.003 Å
• b: 8.2154 ± 0.0017 Å
• c: 14.199 ± 0.003 Å
• α: 90°
• β: 98.03 ± 0.004°
• γ: 90°
• Cell volume: 1485.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No