Information card for entry 1514428

Structure parameters

• Formula: C66 H74 F6 N6 O10 P2
• Calculated formula: C66 H76 F6 N6 O10 P2
• SMILES: [F-][P](F)(F)(F)(F)F.O=C1NCc2ccc(cc2)COCCOCCOCc2ccc(CNC(=O)c3nc1ccc3)cc2.O=C(Nc1cc(C)cc(c1)C)Nc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OCCCCP(c1ccccc1)(c1ccccc1)=O.O.O
• Title of publication: Phosphine oxide functional group based three-station molecular shuttle
• Authors of publication: Liu, Li; Liu, Yuanyuan; Liu, Pingying; Wu, Jie; Guan, Yangfan; Hu, Xiaoyu; Lin, Chen; Yang, Yang; Sun, Xiaoqiang; Ma, Jing; Wang, Leyong
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1701
• a: 14.9639 ± 0.0011 Å
• b: 16.2074 ± 0.001 Å
• c: 16.6904 ± 0.0012 Å
• α: 68.074 ± 0.001°
• β: 65.602 ± 0.002°
• γ: 86.227 ± 0.001°
• Cell volume: 3400.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No