Information card for entry 7102290

Structure parameters

• Formula: C55 H65 F12 N3 O16 S2
• Calculated formula: C55 H59 F12 N3 O16 S2
• SMILES: [n+]1(cc(C)cc(C)c1)CC[n+]1ccc(cc1)c1ccc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Optically sensed, molecular shuttles driven by acid-base chemistry.
• Authors of publication: Vella, Sarah J; Tiburcio, Jorge; Loeb, Stephen J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 4752 - 4754
• a: 23.985 ± 0.01 Å
• b: 15.436 ± 0.006 Å
• c: 17.782 ± 0.007 Å
• α: 90°
• β: 102.815 ± 0.008°
• γ: 90°
• Cell volume: 6420 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2993
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.3152
• Weighted residual factors for all reflections included in the refinement: 0.4122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No