Information card for entry 4101321

Structure parameters

• Chemical name: cis,cis-(4',4")(5',5")-bis(tetramethylenedithio)- {9,10-bis(1',3'-dithiol-2'-ylidene)anthracene}
• Formula: C28 H24 S8
• Calculated formula: C28 H24 S8
• SMILES: S1C2SC3=C1SCCCCSC1=C(SC(S1)=C1c4ccccc4C=2c2ccccc12)SCCCCS3
• 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: 9.1056 ± 0.0007 Å
• b: 19.1969 ± 0.0016 Å
• c: 16.1399 ± 0.0011 Å
• α: 90°
• β: 93.89 ± 0.01°
• γ: 90°
• Cell volume: 2814.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No