Information card for entry 7153953

Structure parameters

• Formula: C89 H107 F12 N8 O14 P2 S2
• Calculated formula: C89 H107 F12 N8 O14 P2 S2
• SMILES: COc1cc(cc(c1)C[NH2+]Cc1cc(c(C)s1)C1=C(CCC1)c1cc(C[NH2+]Cc2cc(cc(c2)OC)OC)sc1C)OC.c12ccccc1NCc1cccc(CNc3c(cccc3)OCCOCCOCCOCCO2)n1.c12ccccc1OCCOCCOCCOCCOc1c(cccc1)NCc1cccc(CN2)n1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dithienylethene-based rotaxanes: synthesis, characterization and properties.
• Authors of publication: Hu, Fang; Huang, Juanyun; Cao, Meijiao; Chen, Zhao; Yang, Ying-Wei; Liu, Sheng Hua; Yin, Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 7712 - 7720
• a: 15.769 ± 0.003 Å
• b: 18.047 ± 0.003 Å
• c: 18.752 ± 0.003 Å
• α: 102.985 ± 0.003°
• β: 91.397 ± 0.002°
• γ: 91.223 ± 0.003°
• Cell volume: 5196.5 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No