Information card for entry 7226322

Structure parameters

• Formula: C22 H23 I N O2 Se
• Calculated formula: C22 H23 I N O2 Se
• SMILES: [I-].[se]1c([n+](c2c1cccc2)CC)/C=C/c1cc(OC)c(OC)cc1.c1ccccc1
• 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: 11.6009 ± 0.0007 Å
• b: 13.0363 ± 0.0008 Å
• c: 15.2941 ± 0.0009 Å
• α: 106.333 ± 0.002°
• β: 96.656 ± 0.002°
• γ: 106.04 ± 0.002°
• Cell volume: 2085.7 ± 0.2 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 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: 0.0733
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1586
• 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: No
• Has Fobs: No