Information card for entry 7115234

Structure parameters

• Formula: C44 H40 O2 S6
• Calculated formula: C44 H40 O2 S6
• SMILES: S1C(SC(=C1SCCCCCC)SCCCCCC)=C1c2ccccc2C(c2ccccc12)=C1Sc2c(S1)cc1c(c2)C(=O)c2ccccc2C1=O
• Title of publication: The first Diels–Alder reaction of a 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene derivative: synthesis and crystal structure of a novel donor–π–anthraquinone diad
• Authors of publication: Christensen, Christian A.; Bryce, Martin R.; Batsanov, Andrei S.; Howard, Judith A. K.; Jeppesen, Jan O.; Becher, Jan
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2433
• a: 9.925 ± 0.002 Å
• b: 12.94 ± 0.003 Å
• c: 15.319 ± 0.005 Å
• α: 94.16 ± 0.01°
• β: 94.13 ± 0.01°
• γ: 99.06 ± 0.01°
• Cell volume: 1930.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No