Information card for entry 1550808

Structure parameters

• Common name: DCNPhCz
• Chemical name: 5-(9H-carbazol-9-yl)isophthalonitrile
• Formula: C20 H11 N3
• Calculated formula: C20 H11 N3
• SMILES: N#Cc1cc(n2c3c(c4ccccc24)cccc3)cc(C#N)c1
• Title of publication: Invoking ultralong room temperature phosphorescence of purely organic compounds through H-aggregation engineering
• Authors of publication: Yuan, Jie; Wang, Shuang; Ji, Yu; Chen, Runfeng; Zhu, Qi; Wang, Yongrong; Zheng, Chao; Tao, Ye; Fan, Quli; Huang, Wei
• Journal of publication: Materials Horizons
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1259
• a: 16.718 ± 0.004 Å
• b: 4.726 ± 0.001 Å
• c: 19.164 ± 0.004 Å
• α: 90°
• β: 95.969 ± 0.007°
• γ: 90°
• Cell volume: 1505.9 ± 0.6 ų
• Cell temperature: 287 ± 2 K
• Ambient diffraction temperature: 287.12 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1982
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No