Information card for entry 4000495

Structure parameters

• Chemical name: C24H12 + C12H4N4
• Formula: C36 H16 N4
• Calculated formula: C36 H16 N4
• SMILES: c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
• Title of publication: Structure and transport properties of the charge transfer salt Coronene-TCNQ
• Authors of publication: X.Chi; C. Besnard; V. K. Thorsmolle; V. Y. Butko; A. P. Ramirez
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 10.9241 ± 0.0004 Å
• b: 7.1691 ± 0.0005 Å
• c: 15.8491 ± 0.001 Å
• α: 90°
• β: 106.598 ± 0.002°
• γ: 90°
• Cell volume: 1189.52 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.902 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No