Information card for entry 4505661

Structure parameters

• Chemical name: 4-Chlorobenzamide : 3,5-Dinitrobenzoic acid
• Formula: C14 H10 Cl N3 O7
• Calculated formula: C14 H10 Cl N3 O7
• SMILES: c1(ccc(Cl)cc1)C(=O)N.c1(cc(N(=O)=O)cc(N(=O)=O)c1)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: 7.2458 ± 0.0011 Å
• b: 8.626 ± 0.0013 Å
• c: 13.2806 ± 0.0019 Å
• α: 92.566 ± 0.003°
• β: 101.875 ± 0.003°
• γ: 109.472 ± 0.003°
• Cell volume: 760 ± 0.2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No