Information card for entry 1513851

Structure parameters

• Formula: C56 H44 Ca2 F12 N12 O16 S4
• Calculated formula: C56 H44 Ca2 F12 N12 O16 S4
• SMILES: [Ca]123([O]=C(N[N]1=Cc1ncccc1)c1ccccc1)([O]=C(N[N]2=Cc1ncccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=[O][Ca]12([O]=C(N[N]1=Cc1ncccc1)c1ccccc1)([O]=C(N[N]2=Cc1ncccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=[O]3
• Title of publication: A light-induced reversible phase separation and its coupling to a dynamic library of imines
• Authors of publication: Vantomme, Ghislaine; Hafezi, Nema; Lehn, Jean-Marie
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1475
• a: 11.2305 ± 0.0006 Å
• b: 12.1307 ± 0.0007 Å
• c: 13.8812 ± 0.0008 Å
• α: 97.683 ± 0.001°
• β: 111.479 ± 0.001°
• γ: 105.007 ± 0.001°
• Cell volume: 1643.89 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.2875
• Weighted residual factors for all reflections included in the refinement: 0.3117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No