Information card for entry 7216187

Structure parameters

• Formula: C31 H19 Cl2 O2 S
• Calculated formula: C31 H19 Cl2 O2 S
• 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: 33.3796 ± 0.001 Å
• b: 10.1112 ± 0.0002 Å
• c: 14.2492 ± 0.0004 Å
• α: 90°
• β: 91.117 ± 0.001°
• γ: 90°
• Cell volume: 4808.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No