Information card for entry 7220485

Structure parameters

• Formula: C20 H22 I N O3.4 S
• Calculated formula: C20 H22 I N O3.4 S
• 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: 7.484 ± 0.005 Å
• b: 10.197 ± 0.007 Å
• c: 14.512 ± 0.01 Å
• α: 94.449 ± 0.01°
• β: 103.752 ± 0.011°
• γ: 105.623 ± 0.01°
• Cell volume: 1024 ± 1.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0407
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No