Information card for entry 1550809

Structure parameters

• Common name: mPhCzN
• Chemical name: 3-(9H-carbazol-9-yl)benzonitrile
• Formula: C19 H12 N2
• Calculated formula: C19 H12 N2
• SMILES: n1(c2ccccc2c2ccccc12)c1cccc(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: 10.231 ± 0.003 Å
• b: 16.032 ± 0.004 Å
• c: 8.461 ± 0.002 Å
• α: 90°
• β: 93.9 ± 0.006°
• γ: 90°
• Cell volume: 1384.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.0996
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No