Information card for entry 4132037

Structure parameters

• Formula: C38 H30 N4 O2
• Calculated formula: C38 H30 N4 O2
• SMILES: C(#N)c1cc(C#N)c(C#N)cc1C#N.c12cccc3c1c(ccc2)c1cccc2cccc3c12.O1CCCC1.O1CCCC1
• Title of publication: Solvatomechanical Bending of Organic Charge Transfer Cocrystal.
• Authors of publication: Sun, Yanqiu; Lei, Yilong; Dong, Huanli; Zhen, Yonggang; Hu, Wenping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6186 - 6189
• a: 13.039 ± 0.002 Å
• b: 14.398 ± 0.002 Å
• c: 7.8109 ± 0.001 Å
• α: 90°
• β: 97.6 ± 0.02°
• γ: 90°
• Cell volume: 1453.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No