Information card for entry 4120083

Structure parameters

• Formula: C42 H28 Cl4 N4 S4
• Calculated formula: C42 H28 Cl4 N4 S4
• SMILES: C1(SC(=C(S1)c1ccncc1)c1ccncc1)=C1c2ccccc2C(=C2SC(=C(c3ccncc3)S2)c2ccncc2)c2c1cccc2.C(Cl)Cl.C(Cl)Cl
• Title of publication: Self-Assembled Containers Based on Extended Tetrathiafulvalene
• Authors of publication: Sébastien Bivaud; Sébastien Goeb; Vincent Croué; Paul I. Dron; Magali Allain; Marc Sallé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10018 - 10021
• a: 9.2307 ± 0.0005 Å
• b: 24.102 ± 0.005 Å
• c: 17.767 ± 0.003 Å
• α: 90°
• β: 96.122 ± 0.008°
• γ: 90°
• Cell volume: 3930.2 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No