Information card for entry 7220484

Structure parameters

• Formula: C20 H22 I N O3.5 S
• Calculated formula: C20 H22 I N O3.5 S
• SMILES: [I-].s1c([n+](c2c1ccc(OC)c2)CC)/C=C/c1cc(OC)c(OC)cc1.O
• 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: 7.4692 ± 0.0004 Å
• b: 15.9898 ± 0.0009 Å
• c: 18.4114 ± 0.0011 Å
• α: 110.533 ± 0.002°
• β: 91.966 ± 0.002°
• γ: 94.712 ± 0.002°
• Cell volume: 2047.5 ± 0.2 ų
• Ambient diffraction temperature: 123.15 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: 0.0612
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No