Information card for entry 1571729

Structure parameters

• Formula: C101.5 H65 Cl4 N8 O2.5
• Calculated formula: C98 H58 N8 O2
• SMILES: O1c2c3N4c5c(cc(N6c7c(Oc8c6cccc8)cccc7)cc5[C@]5(c6c(c7ccc(c8nc(nc(n8)c8ccccc8)c8ccccc8)cc7)cccc6c6c5cccc6)c3ccc2)[C@]2(c3c(c5ccc(cc5)c5nc(nc(n5)c5ccccc5)c5ccccc5)cccc3c3c2cccc3)c2c4c1ccc2
• Title of publication: Intramolecular exciplex featuring a bis-sp³ C-locked acceptor-donor-acceptor sandwich.
• Authors of publication: Xie, Feng-Ming; Wang, Han-Yang; Li, Hao-Ze; Zhang, Kai; Shen, Yang; Zou, Jianhua; Li, Yan-Qing; Tang, Jian-Xin
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3921 - 3927
• a: 14.2142 ± 0.0008 Å
• b: 14.3406 ± 0.0007 Å
• c: 19.3048 ± 0.0009 Å
• α: 97.833 ± 0.002°
• β: 93.512 ± 0.002°
• γ: 99.176 ± 0.002°
• Cell volume: 3834.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No