Information card for entry 4505662

Structure parameters

• Chemical name: 4-Chlorobenzamide : 3-Dimethylaminobenzoic acid
• Formula: C16 H17 Cl N2 O3
• Calculated formula: C16 H17 Cl N2 O3
• SMILES: c1(ccc(Cl)cc1)C(=O)N.c1(cc(ccc1)N(C)C)C(=O)O
• Title of publication: Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility
• Authors of publication: Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 159
• a: 7.1732 ± 0.0013 Å
• b: 8.3689 ± 0.0017 Å
• c: 12.997 ± 0.003 Å
• α: 88.638 ± 0.004°
• β: 80.875 ± 0.004°
• γ: 77.463 ± 0.004°
• Cell volume: 751.9 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No