Information card for entry 7211830

Structure parameters

• Formula: C20 H22 Cl N3 O6
• Calculated formula: C20 H22 Cl N3 O6
• SMILES: c12c(cccc1ccc[nH+]2)NCC(=O)NCCc1ccc(cc1)OC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Different spatial orientations of amide derivatives on anion coordination
• Authors of publication: Kalita, Dipjyoti; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1562
• a: 33.2881 ± 0.0008 Å
• b: 33.2881 ± 0.0008 Å
• c: 9.8459 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9448.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No