Information card for entry 1565525

Structure parameters

• Formula: C22 H10 N4
• Calculated formula: C22 H10 N4
• SMILES: C(=C(C#N)C#N)(C#N)C#N.c1cc2ccc3cccc4ccc(c1)c2c34
• Title of publication: Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals
• Authors of publication: Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 46
• Pages of publication: 25462 - 25469
• a: 7.9798 ± 0.0001 Å
• b: 7.2523 ± 0.0001 Å
• c: 14.3587 ± 0.0002 Å
• α: 90°
• β: 92.458 ± 0.002°
• γ: 90°
• Cell volume: 830.201 ± 0.019 ų
• Cell temperature: 299.98 ± 0.1 K
• Ambient diffraction temperature: 299.98 ± 0.1 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: 0.0611
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No