Information card for entry 4030235

Structure parameters

• Formula: C31 H46 Br2 N2 O9
• Calculated formula: C31 H46 Br2 N2 O9
• 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: 11.431 ± 0.0011 Å
• b: 11.6678 ± 0.0011 Å
• c: 14.7274 ± 0.0014 Å
• α: 104.737 ± 0.002°
• β: 95.77 ± 0.002°
• γ: 114.086 ± 0.002°
• Cell volume: 1687.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No