Information card for entry 1513495

Structure parameters

• Formula: C64 H76 F12 N4 O12 P2
• Calculated formula: C64 H76 F12 N4 O12 P2
• SMILES: O1CCOCCOCCOc2cc3OCCOCCOCCOCCOc4cc(OCC1)cc(c4)COc1ccc4c(c1)/C(=C1\CCc5c1cc(OCc(c2)c3)cc5)CC4.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.C[n+]1ccc(c2cc[n+](cc2)C)cc1.CC#N.CC#N
• Title of publication: Synthesis of a photoresponsive cryptand and its complexations with paraquat and 2,7-diazapyrenium.
• Authors of publication: Xu, Jiang-Fei; Chen, Yu-Zhe; Wu, Li-Zhu; Tung, Chen-Ho; Yang, Qing-Zheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 684 - 687
• a: 11.875 ± 0.003 Å
• b: 12.513 ± 0.003 Å
• c: 23.689 ± 0.005 Å
• α: 98.94 ± 0.003°
• β: 99.394 ± 0.003°
• γ: 105.091 ± 0.002°
• Cell volume: 3279.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No