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Information card for entry 2105129
Preview
| Coordinates | 2105129.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H10 Cl N O |
|---|---|
| Calculated formula | C13 H10 Cl N O |
| SMILES | Clc1c(/N=C/c2c(O)cccc2)cccc1 |
| Title of publication | Relation between photochromic properties and molecular structures in salicylideneaniline crystals |
| Authors of publication | Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | 297 - 304 |
| a | 4.6868 ± 0.0001 Å |
| b | 18.9497 ± 0.0004 Å |
| c | 12.8231 ± 0.0002 Å |
| α | 90° |
| β | 105.968 ± 0.001° |
| γ | 90° |
| Cell volume | 1094.92 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.1698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2105129.cif |
| 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. |
2105129.cif |
| 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. |
2105129.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105129.cif |
| 61865 | 2012-07-05 | cif/ Adding structures of 2105123, 2105124, 2105125, 2105126, 2105127, 2105128, 2105129, 2105130 via cif-deposit CGI script. |
2105129.cif |
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Users of the data should acknowledge the original authors of the
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