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Information card for entry 8102080
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| Coordinates | 8102080.cif |
|---|---|
| External links | ChemSpider |
| Formula | C7 H4 Cl2 O |
|---|---|
| Calculated formula | C7 H4 Cl2 O |
| SMILES | Clc1c(c(Cl)ccc1)C=O |
| Title of publication | Crystal structure of 2,6-dichlorobenzaldehyde, C~7~H~4~Cl~2~O |
| Authors of publication | Gawlicka-Chruszcz, A.; Zheng, H.; Hyacinth, M.; Cymborowski, M.; Sabat, M.; Minor, W. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 4 |
| Pages of publication | 545 - 546 |
| a | 3.837 ± 0.001 Å |
| b | 13.633 ± 0.004 Å |
| c | 13.117 ± 0.001 Å |
| α | 90° |
| β | 91.23 ± 0.007° |
| γ | 90° |
| Cell volume | 686 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| Method of determination | single crystal |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288175 (current) | 2023-12-08 | cif/8/10/20/ Renamed data names '_exptl_crystal_lustre', '_exptl_crystal_modifier' and '_exptl_crystal_primary' to '_exptl_crystal_colour_lustre', '_exptl_crystal_colour_modifier', '_exptl_crystal_colour_primary' respectively in entry 8102080. |
8102080.cif |
| 202018 | 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. |
8102080.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. |
8102080.cif |
| 108008 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102080.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102080.cif |
| 12819 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102080 via cif-deposit CGI script. |
8102080.cif |
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Users of the data should acknowledge the original authors of the
structural data.