Information card for entry 7209210

Structure parameters

• Chemical name: Potassium 3,5-dinitrobenzoate 4-(N,N'-dimethylamino)benzoic acid
• Formula: C16 H14 K N3 O8
• Calculated formula: C16 H14 K N3 O8
• SMILES: [K+].c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].c1(ccc(cc1)N(C)C)C(=O)O
• Title of publication: Building multi-component crystals from cations and co-crystals: the use of chaperones
• Authors of publication: Bukenya, Shamim; Munshi, Tasnim; Scowen, Ian J.; Skyner, Rachael; Whitaker, Darren A.; Seaton, Colin C.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2241
• a: 19.7525 ± 0.0003 Å
• b: 10.7903 ± 0.0002 Å
• c: 8.2793 ± 0.0001 Å
• α: 90°
• β: 99.556 ± 0.001°
• γ: 90°
• Cell volume: 1740.13 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No