Information card for entry 7056066

Structure parameters

• Formula: C42 H40 N2 S4
• Calculated formula: C42 H40 N2 S4
• SMILES: C1(SC(=C(S1)SCCCCCC)SCCCCCC)=C1c2c(cc(cc2)C#Cc2cnccc2)c2c1ccc(c2)C#Cc1cnccc1
• Title of publication: A self-assembled M2L4 cage incorporating electron-rich 9-(1,3-dithiol-2-ylidene)fluorene units
• Authors of publication: Croué, V.; Krykun, S.; Allain, M.; Morille, Y.; Aubriet, F.; Carré, V.; Voitenko, Z.; Goeb, S.; Sallé, M.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3238
• a: 37.5699 ± 0.0007 Å
• b: 37.5699 ± 0.0007 Å
• c: 5.3064 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7490 ± 0.2 ų
• Cell temperature: 293 ± 0.1 K
• Ambient diffraction temperature: 293 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No