Information card for entry 4514002

Structure parameters

• Formula: C44 H22 F4 N4
• Calculated formula: C44 H22 F4 N4
• SMILES: c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.C1(=C(C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F)F.Cc1ccc(C)cc1
• Title of publication: Solvent Accommodation: Functionalities Can Be Tailored Through Co-Crystallization Based on 1:1 Coronene-F4TCNQ Charge-Transfer Complex.
• Authors of publication: Zhang, Jing; Liu, Guangfeng; Zhou, Yecheng; Long, Guankui; Gu, Peiyang; Zhang, Qichun
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• a: 7.133 ± 0.007 Å
• b: 9.382 ± 0.009 Å
• c: 11.936 ± 0.011 Å
• α: 87.001 ± 0.013°
• β: 82.136 ± 0.013°
• γ: 87.129 ± 0.013°
• Cell volume: 789.4 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No