Information card for entry 7221707

Structure parameters

• Formula: C34 H51 N O14
• Calculated formula: C34 H51 N O14
• SMILES: c12c(cccc1)OCC[NH+](CCOc1c(cccc1)OCCOCCO2)CCOCCCC.c1(ccc(cc1)C(=O)O)C(=O)[O-].O.O.O.O
• Title of publication: Exocyclic self-assembly behaviors of carboxylic acid and lariat ether macrocyclic hosts: regulation by pendent arm
• Authors of publication: Gong, Shuling; Guo, Rong; Wang, Wei; Yang, Weiping; Chen, Yuanyin
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.4985 ± 0.0008 Å
• b: 18.7452 ± 0.0011 Å
• c: 25.1312 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7301.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No