Information card for entry 2105783

Structure parameters

• Common name: caffeine:anthranilic acid hemibromobenzene
• Formula: C36 H39 Br N10 O8
• Calculated formula: C36 H39 Br N10 O8
• SMILES: OC(=O)c1ccccc1N.OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Brc1ccccc1
• Title of publication: Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid
• Authors of publication: Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 72 - 80
• a: 12.569 ± 0.003 Å
• b: 13.409 ± 0.003 Å
• c: 13.269 ± 0.003 Å
• α: 68.991 ± 0.004°
• β: 80.215 ± 0.005°
• γ: 64.007 ± 0.004°
• Cell volume: 1876.3 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.016
• Goodness-of-fit parameter for all reflections: 1.47
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes