Information card for entry 1563951

Structure parameters

• Common name: TPAN-Br
• Formula: C21 H14 Br N
• Calculated formula: C21 H14 Br N
• SMILES: Brc1ccc(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: 9.4954 ± 0.0009 Å
• b: 9.5538 ± 0.0008 Å
• c: 10.1628 ± 0.0009 Å
• α: 63.011 ± 0.004°
• β: 81.004 ± 0.004°
• γ: 80.806 ± 0.004°
• Cell volume: 807.29 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 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: 0.0589
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No