Information card for entry 4123606

Structure parameters

• Formula: C42 H36 N2 O6
• Calculated formula: C42 H36 N2 O6
• SMILES: c12ccc(cc1Oc1cc3Oc4c(ccc(c4)N(CC)CC)[C@@]4(OC(=O)c5c4cccc5)c3cc1[C@]12OC(=O)c2c1cccc2)N(CC)CC
• 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: 26.038 ± 0.006 Å
• b: 17.781 ± 0.004 Å
• c: 15.709 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7273 ± 3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No