Information card for entry 4123610

Structure parameters

• Formula: C42.1 H36.1 Cl0.3 N2 O6
• Calculated formula: C42.1 H36 Cl0.4 N2 O6
• Title of publication: Reversible near-infrared/blue mechanofluorochromism of aminobenzopyranoxanthene.
• Authors of publication: Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Ooyama, Yousuke; Ota, Hiromi; Shirasaki, Yoshinao; Horigome, Jun; Ueda, Masashi; Uchiyama, Masanobu; Sawada, Daisuke; Enomoto, Shuichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6436 - 6439
• a: 26.2108 Å
• b: 17.8309 Å
• c: 15.8034 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7385.91 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No