Information card for entry 7217107

Structure parameters

• Common name: 2-(4H'-1'-benzothiopyran-4'-one-3'-ethenyl)-1,3,6-trimethylindolinum tetraphenylborate
• Formula: C46 H40 B N O S
• Calculated formula: C46 H40 B N O S
• Title of publication: Photochromic properties of cationic merocyanine dyes. Thermal stability of the spiropyran form produced by irradiation with visible light
• Authors of publication: Yagi, Shigeyuki; Maeda, Katsumi; Nakazumi, Hiroyuki
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2991
• a: 9.648 ± 0.005 Å
• b: 20.874 ± 0.005 Å
• c: 17.8 ± 0.003 Å
• α: 90°
• β: 94.32 ± 0.03°
• γ: 90°
• Cell volume: 3575 ± 2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.078
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.075
• Goodness-of-fit parameter for significantly intense reflections: 2.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No