Information card for entry 7218771

Structure parameters

• Chemical name: vanillic acid (bis) caffeine co-crystal
• Formula: C24 H28 N8 O8
• Calculated formula: C24 H28 N8 O8
• SMILES: Oc1c(OC)cc(C(=O)O)cc1.O=C1N(C)c2ncn(c2C(=O)N1C)C.O=C1N(C(=O)N(c2c1n(cn2)C)C)C
• 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: 10.11 ± 0.002 Å
• b: 10.525 ± 0.002 Å
• c: 12.221 ± 0.002 Å
• α: 77.69 ± 0.03°
• β: 81.26 ± 0.03°
• γ: 82.69 ± 0.03°
• Cell volume: 1249.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No