Information card for entry 7209208

Structure parameters

• Common name: (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5- dinitrobenzoate
• Chemical name: (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5-dinitrobenzoate
• Formula: C19 H27 K N2 O12
• Calculated formula: C19 H27 K N2 O12
• SMILES: [K]123456(OC(=[O]1)c1cc(cc(c1)N(=O)=O)N(=O)=O)[O]1CC[O]3CC[O]5CC[O]4CC[O]2CC[O]6CC1
• 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: 11.4037 ± 0.0003 Å
• b: 8.1964 ± 0.0002 Å
• c: 25.3329 ± 0.0007 Å
• α: 90°
• β: 92.066 ± 0.002°
• γ: 90°
• Cell volume: 2366.31 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No