Information card for entry 7218772

Structure parameters

• Chemical name: (bis) vanillic acid theophylline co-crystal
• Formula: C23 H23 N4 O10
• Calculated formula: C23 H23 N4 O10
• Title of publication: Co-crystals and co-crystal hydrates of vanillic acid
• Authors of publication: Jacobs, Ayesha; Amombo Noa, Francoise M.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 98
• a: 11.2741 ± 0.0006 Å
• b: 15.7712 ± 0.001 Å
• c: 13.3746 ± 0.0008 Å
• α: 90°
• β: 90.572 ± 0.002°
• γ: 90°
• Cell volume: 2378 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No