Information card for entry 4116106

Structure parameters

• Common name: 2b
• Chemical name: 3,3,4,4,5,5-hexafluoro-11,20-bis(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin-2-yl)-15,16-dimethyl-14,17-dithiahexacyclo[14.7.0.0^2,6^.0^7,15^.0^8,13^.0^18,23^]tricosa-1(2),6(7),8(13),9,11,18(23),19,21-octane
• Formula: C38 H38 Cl2 F6 N4 O4 S2
• Calculated formula: C38 H38 Cl2 F6 N4 O4 S2
• Title of publication: A Diarylethene with Two Nitronyl Nitroxides: Photoswitching of Intramolecular Magnetic Interaction
• Authors of publication: Kenji Matsuda; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 7195 - 7201
• a: 12.2767 ± 0.0018 Å
• b: 23.85 ± 0.004 Å
• c: 26.549 ± 0.004 Å
• α: 90°
• β: 90.513 ± 0.003°
• γ: 90°
• Cell volume: 7773 ± 2 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 2 K
• Number of distinct elements: 7
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.2893
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No