Information card for entry 4101320

Structure parameters

• Chemical name: cis,cis-(4',4")(5',5")-bis(pentamethylenedithio)- {9,10-bis(1',3'-dithiol-2'-ylidene)anthracene}, toluene solvate
• Formula: C37 H36 S8
• Calculated formula: C37 H36 S8
• 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: 17.1006 ± 0.0016 Å
• b: 12.3124 ± 0.0011 Å
• c: 18.1867 ± 0.0016 Å
• α: 90°
• β: 113.14 ± 0.01°
• γ: 90°
• Cell volume: 3521.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No