Information card for entry 4123614

Structure parameters

• Formula: C43 H38 Cl2 N2 O6
• Calculated formula: C43 H38 Cl2 N2 O6
• SMILES: ClCCl.O1c2c(ccc(N(CC)CC)c2)[C@]2(OC(=O)c3c2cccc3)c2c1cc1Oc3c(ccc(N(CC)CC)c3)[C@@]3(OC(=O)c4c3cccc4)c1c2
• 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: 15.709 ± 0.004 Å
• b: 15.886 ± 0.004 Å
• c: 15.961 ± 0.004 Å
• α: 90°
• β: 112.188 ± 0.004°
• γ: 90°
• Cell volume: 3688.2 ± 1.6 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No