Information card for entry 7209209

Structure parameters

• Common name: (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5- dinitrobenzoate 3,5-dinitrobenzoic acid
• Chemical name: (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid
• Formula: C26 H31 K N4 O18
• Calculated formula: C26 H31 K N4 O18
• SMILES: [K]12345([O]6CC[O]1CC[O]4CC[O]2CC[O]3CC[O]5CC6)([O]=C(O)c1cc(cc(N(=O)=O)c1)N(=O)=O)OC(=O)c1cc(cc(N(=O)=O)c1)N(=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: 9.2865 ± 0.0003 Å
• b: 13.1382 ± 0.0004 Å
• c: 14.0544 ± 0.0004 Å
• α: 71.495 ± 0.001°
• β: 79.23 ± 0.001°
• γ: 86.232 ± 0.001°
• Cell volume: 1597.41 ± 0.08 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: 0.0425
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No