Information card for entry 7222009

Structure parameters

• Formula: C70 H48 N6 O5
• Calculated formula: C70 H48 N6 O5
• SMILES: c12c(cc(c(n1)Oc1ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(cc3)Oc3c(cc(c(n3)Oc3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccc(cc4)O2)cc3)C#N)C#N)cc1)C#N)C#N.CCOCC
• Title of publication: Altering Synthetic Fragments to Tune the AIE Properties and Self-assemble Grid-like Structures of TPE-based Oxacalixarenes
• Authors of publication: Wang, Zhen; Cheng, Hong; Zhai, Tian-Long; Meng, Xianggao; Zhang, Chun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.2726 ± 0.0017 Å
• b: 15.102 ± 0.002 Å
• c: 15.213 ± 0.002 Å
• α: 90.795 ± 0.002°
• β: 101.799 ± 0.002°
• γ: 93.906 ± 0.002°
• Cell volume: 2752.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No