Information card for entry 7236196

Structure parameters

• Common name: ClPBA + Theophylline
• Formula: C13 H14 B Cl N4 O4
• Calculated formula: C13 H14 B Cl N4 O4
• 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: 7.51 ± 0.001 Å
• b: 9.471 ± 0.002 Å
• c: 11.878 ± 0.002 Å
• α: 85.63 ± 0.03°
• β: 79.47 ± 0.04°
• γ: 68.96 ± 0.03°
• Cell volume: 775.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No