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Information card for entry 1543274
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| Coordinates | 1543274.cif |
|---|---|
| Structure factors | 1543274.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone |
|---|---|
| Formula | C17 H13 Br O4 |
| Calculated formula | C17 H13 Br O4 |
| SMILES | c1(ccc(c2C(=O)c3ccccc3C(=O)c12)OCCCBr)O |
| Title of publication | 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone |
| Authors of publication | Ohira, Natsumi; Takehara, Munenori; Inoue, Yoshinori; Kitamura, Chitoshi |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160753 |
| a | 29.889 ± 0.002 Å |
| b | 4.8479 ± 0.0003 Å |
| c | 20.0427 ± 0.0016 Å |
| α | 90° |
| β | 104.337 ± 0.002° |
| γ | 90° |
| Cell volume | 2813.7 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182859 (current) | 2016-05-11 | cif/ hkl/ Adding structures of 1543274 via cif-deposit CGI script. |
1543274.cif 1543274.hkl |
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