Information card for entry 1573551

Structure parameters

• Formula: C42 H34 F6 N4 O6
• Calculated formula: C42 H34 F6 N4 O6
• SMILES: c1(ccccc1/[NH+]=C/c1ccc([nH]1)C(=C(\c1[nH]c(/C=[NH+]/c2c(cccc2)O)cc1)c1ccc(cc1)C)/c1ccc(cc1)C)O.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-]
• Title of publication: pH-responsive supramolecular switch of a rationally designed dipyrroethene-based chromophore.
• Authors of publication: Mandal, Debasish; Sarkar, Abani; Behera, Kanhu Charan; Ravikanth, Mangalampalli
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1772 - 1782
• a: 13.3398 ± 0.0008 Å
• b: 12.3038 ± 0.0007 Å
• c: 25.4069 ± 0.0013 Å
• α: 90°
• β: 97.608 ± 0.005°
• γ: 90°
• Cell volume: 4133.3 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No