Information card for entry 7124644

Structure parameters

• Chemical name: N,N'-bisbenzyl-1,4-bis(4-pyridin-1-iumylethynyl)benzenebishexafluorophosphate
• Formula: C38 H32 F12 N4 P2
• Calculated formula: C38 H32 F12 N4 P2
• Title of publication: A macrocyclic 1,4-bis(4-pyridylethynyl)benzene showing unique aggregation-induced emission properties.
• Authors of publication: Wang, Zhaoyang; Bai, Wei; Tong, Jiaqi; Wang, Yi Jia; Qin, Anjun; Sun, Jing Zhi; Tang, Ben Zhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 68
• Pages of publication: 10365 - 10368
• a: 8.8259 ± 0.0014 Å
• b: 9.7216 ± 0.0008 Å
• c: 12.7688 ± 0.0013 Å
• α: 104.695 ± 0.008°
• β: 100.791 ± 0.011°
• γ: 108.868 ± 0.011°
• Cell volume: 958.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.3342
• Weighted residual factors for all reflections included in the refinement: 0.3863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No