Information card for entry 1563956

Structure parameters

• Common name: TPAN
• Formula: C21 H15 N
• Calculated formula: C21 H15 N
• SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Achieving Highly Efficient Aggregation-Induced Emission, Reversible and Irreversible Photochromism by Heavy Halogen-Regulated Photophysics and D-A Molecular Pattern-Controlled Photochemistry of Through-Space Conjugated Lumingens
• Authors of publication: Xiong, Zuping; Zhang, Xiaoxiao; Liu, Longxiang; Zhu, Qiaozhi; Wang, Zhenni; Feng, Hui; Qian, Zhaosheng
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.852 ± 0.0018 Å
• b: 9.5451 ± 0.0016 Å
• c: 16.504 ± 0.002 Å
• α: 90°
• β: 104.615 ± 0.005°
• γ: 90°
• Cell volume: 1501.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No