Information card for entry 7232114

Structure parameters

• Formula: C34 H28 N4
• Calculated formula: C34 H28 N4
• Title of publication: Unipolar to ambipolar semiconductivity switching in charge transfer cocrystals of 2,7-di-tert-butylpyrene
• Authors of publication: Mandal, Arkalekha; Swain, Pravasini; Nath, Bhaskar; Sau, Sudip; Mal, Prasenjit
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 981
• a: 15.3925 ± 0.0006 Å
• b: 6.8374 ± 0.0003 Å
• c: 12.8802 ± 0.0005 Å
• α: 90°
• β: 93.087 ± 0.003°
• γ: 90°
• Cell volume: 1353.61 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No