Information card for entry 7115235

Structure parameters

• Formula: C34 H38 O S6
• Calculated formula: C34 H37.28 O S6
• 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: 15.208 ± 0.003 Å
• b: 16.298 ± 0.003 Å
• c: 16.51 ± 0.003 Å
• α: 111.95 ± 0.01°
• β: 95.52 ± 0.01°
• γ: 113.86 ± 0.01°
• Cell volume: 3320.2 ± 1.2 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: 0.0705
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No