Information card for entry 1550810

Structure parameters

• Common name: MCNPhCz
• Chemical name: 3-(9H-carbazol-9-yl)benzonitrile
• Formula: C19 H12 N2
• Calculated formula: C19 H12 N2
• SMILES: n1(c2c(cccc2)c2ccccc12)c1cc(C#N)ccc1
• 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: 41.374 ± 0.007 Å
• b: 3.9588 ± 0.0007 Å
• c: 17.309 ± 0.003 Å
• α: 90°
• β: 111.876 ± 0.004°
• γ: 90°
• Cell volume: 2630.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No