Information card for entry 1557858

Structure parameters

• Formula: C9 H3 N3
• Calculated formula: C9 H3 N3
• SMILES: c1(cc(cc(c1)C#N)C#N)C#N
• Title of publication: Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence
• Authors of publication: Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 3.8397 ± 0.0008 Å
• b: 7.7446 ± 0.0015 Å
• c: 13.585 ± 0.003 Å
• α: 90°
• β: 93.79 ± 0.03°
• γ: 90°
• Cell volume: 403.09 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No