Information card for entry 7226325

Structure parameters

• Formula: C19 H20 I3 N O2 Se
• Calculated formula: C19 H20 I3 N O2 Se
• SMILES: [I-](I)I.[se]1c([n+](c2c1cccc2)CC)/C=C/c1cc(OC)c(OC)cc1
• Title of publication: Peculiarities of styryl dyes of the benzoselenazole series crystal packings and their influence on solid phase [2 + 2] photocycloaddition reaction with single crystal retention
• Authors of publication: Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Howard, Judith A. K.; Bezzubov, Stanislav I.; Alfimov, Michael V.; Gromov, Sergey P.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7506
• a: 15.211 ± 0.0003 Å
• b: 14.7644 ± 0.0003 Å
• c: 21.0641 ± 0.0004 Å
• α: 90°
• β: 108.775 ± 0.001°
• γ: 90°
• Cell volume: 4478.89 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No