Information card for entry 7207674

Structure parameters

• Common name: MOnohydrate of caffeine-4HBA (1:1)
• Chemical name: MOnohydrate of caffeine-4HBA (1:1)
• Formula: C15 H18 N4 O6
• Calculated formula: C15 H18 N4 O6
• SMILES: Oc1ccc(cc1)C(=O)O.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O
• Title of publication: Co-crystals of caffeine and piracetam with 4-hydroxybenzoic acid: Unravelling the hidden hydrates of 1 : 1 co-crystals
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2381
• a: 7.2188 ± 0.0014 Å
• b: 8.5282 ± 0.0017 Å
• c: 13.827 ± 0.003 Å
• α: 90.33 ± 0.03°
• β: 101.29 ± 0.03°
• γ: 107.57 ± 0.03°
• Cell volume: 793.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No