Information card for entry 7243914

Structure parameters

• Formula: C31 H29 N O2
• Calculated formula: C31 H29 N O2
• SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Molecular motions of a tetraphenylethylene-derived AIEgen directly monitored through in situ variable temperature single crystal X-ray diffraction
• Authors of publication: Zhou, Lian; Meng, Wei; Sun, Lin; Du, Lin; Xuan, Xiaopeng; Zhang, Jun
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 2
• Pages of publication: 231 - 234
• a: 17.064 ± 0.002 Å
• b: 9.9101 ± 0.0012 Å
• c: 30.823 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5212.4 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No