Information card for entry 7209212

Structure parameters

• Common name: Ammonium 3,5-dinitrobenzoate 4-(N,N'-dimethylamino)benzoate
• Chemical name: Ammonium 3,5-dinitrobenzoate 4-(N,N'-dimethylamino)benzoate
• Formula: C16 H21 N5 O8
• Calculated formula: C16 H21 N5 O8
• SMILES: [O-]C(=O)c1ccc(cc1)N(C)C.O=C([O-])c1cc(cc(c1)N(=O)=O)N(=O)=O.[NH4+].[NH4+]
• 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: 6.1722 ± 0.0004 Å
• b: 8.4443 ± 0.0006 Å
• c: 18.7848 ± 0.0012 Å
• α: 83.049 ± 0.004°
• β: 82.207 ± 0.004°
• γ: 86.054 ± 0.004°
• Cell volume: 961.52 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1685
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No