Information card for entry 2105782

Structure parameters

• Common name: caffeine:anthranilic acid hemichlorobenzene
• Formula: C36 H39 Cl N10 O8
• Calculated formula: C36 H39 Cl N10 O8
• SMILES: OC(=O)c1ccccc1N.OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Clc1ccccc1
• 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: 12.439 ± 0.0002 Å
• b: 13.1409 ± 0.0002 Å
• c: 13.2251 ± 0.0003 Å
• α: 69.439 ± 0.001°
• β: 80.418 ± 0.001°
• γ: 63.557 ± 0.001°
• Cell volume: 1812.17 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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 for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes