Information card for entry 1557859

Structure parameters

• Formula: C8 H4 N2
• Calculated formula: C8 H4 N2
• SMILES: C(#N)c1cccc(C#N)c1
• 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: 3.909 ± 0.004 Å
• b: 11.97 ± 0.013 Å
• c: 14.614 ± 0.014 Å
• α: 89.88 ± 0.04°
• β: 85.59 ± 0.03°
• γ: 89.86 ± 0.03°
• Cell volume: 681.8 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No