Information card for entry 8000477

Structure parameters

• Formula: C36 H32 N4 O
• Calculated formula: C36 H32 N4 O
• SMILES: O(c1c(c(cc2c(c(nc(N3CCCCC3)c12)C)c1ccc(n2c3ccccc3c3ccccc23)cc1)C)C#N)C
• Title of publication: Excitation-Dependent Triplet-Singlet Intensity from Organic Host-Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence.
• Authors of publication: Wang, Dan; Xie, Yufeng; Wu, Xinghui; Lei, Yunxiang; Zhou, Yunbing; Cai, Zhengxu; Liu, Miaochang; Wu, Huayue; Huang, Xiaobo; Dong, Yuping
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1814 - 1821
• a: 12.6111 ± 0.0005 Å
• b: 7.5598 ± 0.0003 Å
• c: 15.0851 ± 0.0006 Å
• α: 90°
• β: 100.886 ± 0.001°
• γ: 90°
• Cell volume: 1412.29 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No