Information card for entry 1563955

Structure parameters

• Formula: C25 H24 Br N3
• Calculated formula: C25 H24 Br N3
• SMILES: Brc1ccc(C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)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: 9.8541 ± 0.0006 Å
• b: 10.6234 ± 0.0006 Å
• c: 11.7377 ± 0.0007 Å
• α: 102.009 ± 0.003°
• β: 94.363 ± 0.003°
• γ: 114.749 ± 0.002°
• Cell volume: 1072.89 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.48 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: 0.0438
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No