Information card for entry 4030239

Structure parameters

• Formula: C25 H36 Cl2 N2 O14
• Calculated formula: C25 H36 Cl2 N2 O14
• SMILES: Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.O1c2ccc(/C=C/c3cc[n+](cc3)CC[NH3+])cc2OCCOCCOCCOCCOCC1
• Title of publication: Synthesis, structure, and properties of supramolecular photoswitches based on ammonioalkyl derivatives of crown ether styryl dyes.
• Authors of publication: Gromov, Sergey P.; Vedernikov, Artem I.; Lobova, Natalia A.; Kuz'mina, Lyudmila G.; Dmitrieva, Svetlana N.; Strelenko, Yuri A.; Howard, Judith A. K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11416 - 11430
• a: 10.316 ± 0.002 Å
• b: 15.932 ± 0.003 Å
• c: 18.45 ± 0.003 Å
• α: 90°
• β: 101.066 ± 0.007°
• γ: 90°
• Cell volume: 2976 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1856
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No