Information card for entry 4101319

Structure parameters

• Common name: bis-cyclophane
• Chemical name: cis,cis-(4',4")(5',5")-bis(pentamethylenedithio)- {9,10-bis(1',3'-dithiol-2'-ylidene)anthracene}
• Formula: C30 H28 S8
• Calculated formula: C30 H28 S8
• SMILES: S1C2SC3=C1SCCCCCSC1=C(SC(S1)=C1c4ccccc4C=2c2ccccc12)SCCCCCS3
• Title of publication: Extreme conformational constraints in pi-extended tetrathiafulvalenes: unusual topologies and redox behavior of doubly and triply bridged cyclophanes.
• Authors of publication: Christensen, Christian A; Batsanov, Andrei S; Bryce, Martin R
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 32
• Pages of publication: 10484 - 10490
• a: 9.0464 ± 0.0008 Å
• b: 9.7954 ± 0.0008 Å
• c: 17.4231 ± 0.0016 Å
• α: 82.06 ± 0.02°
• β: 81.058 ± 0.014°
• γ: 75.71 ± 0.019°
• Cell volume: 1469.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No