Information card for entry 4030237

Structure parameters

• Formula: C25 H42 Br2 N2 O9
• Calculated formula: C25 H42 Br2 N2 O9
• SMILES: [Br-].[Br-].O1c2ccc(/C=C/c3cc[n+](cc3)CC[NH3+])cc2OCCOCCOCCOCCOCC1.O.O.O
• 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: 35.487 ± 0.002 Å
• b: 9.7899 ± 0.0006 Å
• c: 18.4307 ± 0.0012 Å
• α: 90°
• β: 112.139 ± 0.002°
• γ: 90°
• Cell volume: 5931 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1183
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No