Information card for entry 7216186

Structure parameters

• Formula: C32 H24 Cl2 O4 S
• Calculated formula: C32 H24 Cl2 O4 S
• SMILES: C1(=Cc2c(C=C(C(=O)c3ccc(cc3)Cl)S1)cc1ccccc1c2)C(=O)c1ccc(cc1)Cl.C1COCCO1
• Title of publication: 2,7-di-p-Chlorobenzoylnaphtho[2?3?-4 : 5]thiepin: a conformationally flexible new host molecule showing solvatochromic effects
• Authors of publication: Ballie, Laura; Farrugia, Louis J.; MacNicol, David D.; MacSween, Ross
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 58
• Pages of publication: 326
• a: 20.2438 ± 0.0003 Å
• b: 14.308 ± 0.0002 Å
• c: 19.1313 ± 0.0003 Å
• α: 90°
• β: 105.688 ± 0.001°
• γ: 90°
• Cell volume: 5334.92 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No