Information card for entry 1557861

Structure parameters

• Formula: C8 H4 N2
• Calculated formula: C8 H4 N2
• SMILES: c1cccc(C#N)c1C#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: 14.125 ± 0.014 Å
• b: 3.844 ± 0.004 Å
• c: 14.305 ± 0.015 Å
• α: 90°
• β: 119.046 ± 0.017°
• γ: 90°
• Cell volume: 679 ± 1.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 100.99 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.3139
• Weighted residual factors for all reflections included in the refinement: 0.3359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No