Information card for entry 7209213

Structure parameters

• Common name: (1,4,7,10,13,16-hexaoxacyclooctadecane)ammonium 3,5- dinitrobenzoate
• Chemical name: (1,4,7,10,13,16-hexaoxacyclooctadecane)ammonium 3,5-dinitrobenzoate
• Formula: C19 H31 N3 O12
• Calculated formula: C19 H31 N3 O12
• SMILES: O1CCOCCOCCOCCOCCOCC1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.[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: 11.4622 ± 0.0003 Å
• b: 8.2534 ± 0.0002 Å
• c: 25.9532 ± 0.0006 Å
• α: 90°
• β: 90.485 ± 0.002°
• γ: 90°
• Cell volume: 2455.14 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No