Information card for entry 4512705

Structure parameters

• Common name: coronene-(MeO)2TCNQ
• Formula: C38 H20 N4 O2
• Calculated formula: C38 H20 N4 O2
• SMILES: c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C=C(OC)C(C=C1OC)=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: 7.1529 ± 0.0009 Å
• b: 9.578 ± 0.0012 Å
• c: 10.6022 ± 0.0014 Å
• α: 111.166 ± 0.001°
• β: 105.862 ± 0.002°
• γ: 90.91 ± 0.002°
• Cell volume: 646.23 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No