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Information card for entry 7216188
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Coordinates | 7216188.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H16 Cl2 O2 S |
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Calculated formula | C28 H16 Cl2 O2 S |
SMILES | C1(=Cc2c(C=C(C(=O)c3ccc(cc3)Cl)S1)cc1ccccc1c2)C(=O)c1ccc(cc1)Cl |
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 | 13.991 ± 0.0013 Å |
b | 10.2442 ± 0.0008 Å |
c | 15.5461 ± 0.0013 Å |
α | 90° |
β | 99.564 ± 0.003° |
γ | 90° |
Cell volume | 2197.2 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0548 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.1025 |
Weighted residual factors for all reflections included in the refinement | 0.1099 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7216188.html
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