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Information card for entry 1556813
Preview
Coordinates | 1556813.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H14 Cl4 |
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Calculated formula | C22 H16 Cl2 |
SMILES | Clc1c2c(c(Cl)cc1)C1(c3c(C2(c2c1cccc2)C)cccc3)C |
Title of publication | Yes, one can obtain better quality structures from routine X-ray data collection. |
Authors of publication | Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof |
Journal of publication | IUCrJ |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | Pt 1 |
Pages of publication | 61 - 70 |
a | 13.551 ± 0.0005 Å |
b | 8.0183 ± 0.0003 Å |
c | 14.8834 ± 0.0004 Å |
α | 90° |
β | 94.021 ± 0.003° |
γ | 90° |
Cell volume | 1613.19 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0216 |
Residual factor for significantly intense reflections | 0.0214 |
Weighted residual factors for significantly intense reflections | 0.0588 |
Weighted residual factors for all reflections included in the refinement | 0.0602 |
Goodness-of-fit parameter for all reflections | 2.62 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
246060 (current) | 2019-12-26 | cif/ Adding structures of 1556808, 1556809, 1556810, 1556811, 1556812, 1556813, 1556814, 1556815, 1556816, 1556817, 1556818, 1556819, 1556820, 1556821, 1556822, 1556823, 1556824, 1556825, 1556826, 1556827, 1556828 via cif-deposit CGI script. |
1556813.cif |
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Users of the data should acknowledge the original authors of the
structural data.