Information card for entry 7050791

Structure parameters

• Formula: C26 H32 Cl N O8 S3
• Calculated formula: C26 H32 Cl N O8 S3
• Title of publication: Supramolecular assemblies of photochromic benzodithia-18-crown-6 ethers in crystals, solutions, and monolayersElectronic supplementary information (ESI) available: crystal data, data collection, and structure solution and refinement parameters. See http://www.rsc.org/suppdata/nj/b1/b110630a/
• Authors of publication: Fedorova, Olga A.; Fedorov, Yuri V.; Vedernikov, Artem I.; Yescheulova, Olga V.; Gromov, Sergei P.; Alfimov, Michael V.; Kuz'mina, Lyudmila G.; Churakov, Andrei V.; Howard, Judith A. K.; Zaitsev, Sergei Yu.; Sergeeva, Tatyana I.; Möbius, Deitmar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 543
• a: 23.828 ± 0.004 Å
• b: 9.682 ± 0.002 Å
• c: 12.337 ± 0.002 Å
• α: 90°
• β: 96.912 ± 0.013°
• γ: 90°
• Cell volume: 2825.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.1581
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections: 0.3337
• Weighted residual factors for significantly intense reflections: 0.2181
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No