Information card for entry 2007591

Structure parameters

• Chemical name: [6-(4,5-tetramethylene-1,3-dithiole-2-ylidene)-5,7-dioxo-6,7- dihydro-5H-dibenzo[a.c]cycloheptene]
• Formula: C22 H16 O2 S2
• Calculated formula: C22 H16 O2 S2
• SMILES: O=C1C(=C2SC3=C(S2)CCCC3)C(=O)c2c(c3c1cccc3)cccc2
• Title of publication: New Examples of Donor‒Acceptor Conjugated Systems Involving the 1,3-Dithiole Moiety
• Authors of publication: Khodorkovsky, Vladimir; Ellern, Arkady; Moldavsky, Vadim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1364 - 1367
• a: 10.519 ± 0.002 Å
• b: 25.456 ± 0.005 Å
• c: 20.319 ± 0.004 Å
• α: 90°
• β: 92.03 ± 0.03°
• γ: 90°
• Cell volume: 5437.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.101
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.171
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No