Information card for entry 4116105

Structure parameters

• Common name: 2a
• Chemical name: 1,2-bis[6-(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin -2-yl)-2-methyl-1-benzothiophen-3-yl]hexafluorocyclopentene
• Formula: C37 H36 F6 N4 O4 S2
• Calculated formula: C37 H36 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: 11.537 ± 0.005 Å
• b: 12.256 ± 0.005 Å
• c: 14.568 ± 0.006 Å
• α: 85.023 ± 0.008°
• β: 72.66 ± 0.008°
• γ: 71.03 ± 0.007°
• Cell volume: 1859.4 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.2136
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No