Information card for entry 7236197

Structure parameters

• Common name: IPBA + Theophylline
• Formula: C13 H14 B I N4 O4
• Calculated formula: C13 H14 B I 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: 7.475 ± 0.0001 Å
• b: 9.623 ± 0.002 Å
• c: 11.957 ± 0.003 Å
• α: 87.25 ± 0.01°
• β: 80.94 ± 0.01°
• γ: 71.63 ± 0.01°
• Cell volume: 806.1 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No