Information card for entry 2232829

Structure parameters

• Chemical name: 17,35-Bis[(2-propyn-1-yloxy)methyl]-2,5,8,11,14,20,23,26,29,32- decaoxatricyclo[31.3.1.1^15,19^]octatriaconta-1(37),15,17,19(38),33,35-hexaene
• Formula: C36 H48 O12
• Calculated formula: C36 H48 O12
• SMILES: C#CCOCc1cc2OCCOCCOCCOCCOc3cc(cc(OCCOCCOCCOCCOc(c1)c2)c3)COCC#C
• Title of publication: Bis{5-[(2-propyn-1-yloxy)methyl]-1,3-phenylene}-32-crown-10
• Authors of publication: Yang, Yu; Xu, Zhi-kai; Yang, Deng-ke; Pan, Shao-wu; Jiang, La-sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3244
• a: 9.2256 ± 0.0013 Å
• b: 9.8561 ± 0.0014 Å
• c: 10.0808 ± 0.0014 Å
• α: 97.213 ± 0.002°
• β: 98.658 ± 0.002°
• γ: 99.226 ± 0.002°
• Cell volume: 883.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes