Information card for entry 1563954

Structure parameters

• Common name: TPAN-I
• Formula: C21 H14 I N
• Calculated formula: C21 H14 I N
• SMILES: Ic1ccc(C(=C(c2ccccc2)c2ccccc2)C#N)cc1
• 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: 9.6674 ± 0.0004 Å
• b: 9.7329 ± 0.0004 Å
• c: 10.2634 ± 0.0007 Å
• α: 63.694 ± 0.002°
• β: 81.39 ± 0.003°
• γ: 80.864 ± 0.002°
• Cell volume: 851.27 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 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: 0.106
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No