Information card for entry 7236199

Structure parameters

• Common name: 1,4-benezenediboronic acid+ theophylline
• Formula: C20 H24 B2 N8 O8.5
• Calculated formula: C20 H24 B2 N8 O8.5
• 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: 8.528 ± 0.002 Å
• b: 8.711 ± 0.002 Å
• c: 9.661 ± 0.003 Å
• α: 109.74 ± 0.01°
• β: 94.47 ± 0.01°
• γ: 104.78°
• Cell volume: 642.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No