Information card for entry 7220486

Structure parameters

• Formula: C40 H46 I2 N O7 S2
• Calculated formula: C40 H44 I2 N2 O7 S2
• Title of publication: Features of styryl dye crystal packings and their influence on [2 + 2] photocycloaddition reaction with single crystal retention
• Authors of publication: Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Howard, Judith A. K.; Alfimov, Michael V.; Gromov, Sergey P.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4584
• a: 7.808 ± 0.004 Å
• b: 10.354 ± 0.006 Å
• c: 13.78 ± 0.007 Å
• α: 93.69 ± 0.02°
• β: 103.61 ± 0.02°
• γ: 105.59 ± 0.02°
• Cell volume: 1033.2 ± 1 ų
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No