Information card for entry 7244257

Structure parameters

• Chemical name: Pyrene-Tetrachloroterephthalonitrile Cocrystal
• Formula: C12 H5 Cl2 N
• Calculated formula: C12 H5 Cl2 N
• Title of publication: A controllable and defectless cutting postprocess method via cleavage of an elastic cocrystal based on pyrene and tetrachloroterephthalonitrile
• Authors of publication: Yu, Xu; Tang, Baolei; Zhang, Hongyu
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 942 - 946
• a: 7.1397 ± 0.0003 Å
• b: 16.0756 ± 0.0006 Å
• c: 8.9196 ± 0.0003 Å
• α: 90°
• β: 104.983 ± 0.001°
• γ: 90°
• Cell volume: 988.94 ± 0.06 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No