Information card for entry 7227091

Structure parameters

• Chemical name: trans-ABPX103
• Formula: C47.5 H37.5 Cl4.5 N2 O6
• Calculated formula: C47.5 H37.5 Cl4.5 N2 O6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1O[C@]2(c3c(Oc4c2cc2c5N(CCCc45)CCC2)cc2Oc4c5c6N(CCCc6cc4[C@@]4(OC(=O)c6c4cccc6)c2c3)CCC5)c2ccccc12.O1C(=O)c2c(cccc2)[C@]21c1cc3CCCN4CCCc(c1Oc1c2cc2c(Oc5c([C@@]62OC(=O)c2c6cccc2)cc2c6N(CCC2)CCCc56)c1)c34
• Title of publication: Water-tunable solvatochromic and nanoaggregate fluorescence: dual colour visualisation and quantification of trace water in tetrahydrofuran.
• Authors of publication: Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Shirasaki, Yoshinao; Ooyama, Yousuke; Ueda, Masashi; Uchiyama, Masanobu; Enomoto, Shuichi; Sawada, Daisuke
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 1209 - 1216
• a: 9.374 ± 0.007 Å
• b: 35.9 ± 0.03 Å
• c: 12.405 ± 0.009 Å
• α: 90°
• β: 93.387 ± 0.006°
• γ: 90°
• Cell volume: 4167 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No