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Information card for entry 2104976
Preview
| Coordinates | 2104976.cif |
|---|---|
| Structure factors | 2104976.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3,4-dichlorobenzaldehyde |
|---|---|
| Formula | C7 H4 Cl2 O |
| Calculated formula | C7 H4 Cl2 O |
| SMILES | Clc1cc(ccc1Cl)C=O |
| Title of publication | Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers |
| Authors of publication | Solanko, Katarzyna A.; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | 437 - 445 |
| a | 3.8094 ± 0.0003 Å |
| b | 14.8887 ± 0.0013 Å |
| c | 6.2014 ± 0.0005 Å |
| α | 90° |
| β | 91.849 ± 0.004° |
| γ | 90° |
| Cell volume | 351.54 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104976.cif 2104976.hkl |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104976.cif 2104976.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104976.cif 2104976.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104976.cif 2104976.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104976.cif 2104976.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104976.cif 2104976.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2104976.cif 2104976.hkl |
| 29126 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104974, 2104975, 2104976, 2104977 via cif-deposit CGI script. |
2104976.cif |
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Users of the data should acknowledge the original authors of the
structural data.