Information card for entry 4024113

Structure parameters

• Formula: C43 H50 Cl6 S6
• Calculated formula: C43 H50 Cl6 S6
• SMILES: S1CCCSCc2cc3C4(C5(C)C6(c3cc2CSCCCSCc2cc6c3C5(c5c4cc(c(c5)CSCCCSCc2c3)C1)C)C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: C~3v~-Symmetrical Tribenzotriquinacenes Extended by Six C~1~-Functional Groups and the First Triquinacene-Based Tris(dithiametacyclophanes)
• Authors of publication: Ling Zhou; Tao-Xiang Zhang; Bing-Rui Li; Xiao-Ping Cao; Dietmar Kuck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6382 - 6389
• a: 11.5676 ± 0.0009 Å
• b: 11.7065 ± 0.0009 Å
• c: 17.1424 ± 0.0015 Å
• α: 80.568 ± 0.004°
• β: 83.11 ± 0.004°
• γ: 82.016 ± 0.004°
• Cell volume: 2256.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No