Information card for entry 7209211

Structure parameters

• Chemical name: Sodium 3,5-dinitrobenzoate 4-(N, N'-dimethylamino)benzoic acid dihydrate
• Formula: C16 H18 N3 Na O10
• Calculated formula: C16 H18 N3 Na O10
• SMILES: [Na+].O.O.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: 6.784 ± 0.0007 Å
• b: 7.6611 ± 0.0008 Å
• c: 18.6422 ± 0.0018 Å
• α: 81.212 ± 0.005°
• β: 87.658 ± 0.004°
• γ: 86.753 ± 0.005°
• Cell volume: 955.47 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No