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Information card for entry 8102596
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| Coordinates | 8102596.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 2,2-bis(4-chlorophenoxy)benzo[d][1,3]dioxole, C~19~H~12~Cl~2~O~4~ |
|---|---|
| Formula | C19 H12 Cl2 O4 |
| Calculated formula | C19 H12 Cl2 O4 |
| SMILES | c1(ccc(cc1)OC1(Oc2ccc(cc2)Cl)Oc2c(cccc2)O1)Cl |
| Title of publication | Crystal structure of 2,2-bis(4-chlorophenoxy)benzo[d][1,3]dioxole, C19H12Cl2O4 |
| Authors of publication | Chenzhong Cao; Yueping Shan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 723 |
| a | 6.3193 ± 0.0006 Å |
| b | 10.1109 ± 0.001 Å |
| c | 26.565 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1697.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102596.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102596.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102596.cif |
| 13335 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102596 via cif-deposit CGI script. |
8102596.cif |
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Users of the data should acknowledge the original authors of the
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