Information card for entry 4512706

Structure parameters

• Common name: coronene-Me2TCNQ
• Formula: C38 H20 N4
• Calculated formula: C38 H20 N4
• SMILES: c1c2ccc3c4c2c2c(ccc5ccc6ccc(cc3)c4c6c25)c1.N#CC(=C1C(C)=CC(C(=C1)C)=C(C#N)C#N)C#N
• Title of publication: Structure‒Property Relationship of Supramolecular Rotators of Coronene in Charge-Transfer Solids
• Authors of publication: Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Saito, Gunzi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1389
• a: 7.1218 ± 0.0005 Å
• b: 9.5682 ± 0.0007 Å
• c: 18.7393 ± 0.0013 Å
• α: 90°
• β: 92.752 ± 0.001°
• γ: 90°
• Cell volume: 1275.48 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No