Information card for entry 7245387

Structure parameters

• Common name: JHP-20210114
• Formula: C52 H24 F8 N6
• Calculated formula: C52 H24 F8 N6
• SMILES: c12ccccc1c1ccccc1n2c1ccc(cc1)c1ccc(cc1)n1c2ccccc2c2ccccc12.c1(c(c(c(c(c1F)F)C#N)F)F)C#N.c1(c(c(c(c(c1F)F)C#N)F)F)C#N
• Title of publication: Unravelling Supramolecular Features and Opto-electronic Properties of Binary Charge Transfer Cocrystal of Blue Fluorescent Di-carbazole and TFT
• Authors of publication: Mandal, Arkalekha; Nath, Bhaskar
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 11.6287 ± 0.0012 Å
• b: 12.9682 ± 0.0014 Å
• c: 15.0674 ± 0.0014 Å
• α: 98.887 ± 0.005°
• β: 106.858 ± 0.005°
• γ: 108.238 ± 0.004°
• Cell volume: 1988.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No