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Information card for entry 7206163
Preview
| Coordinates | 7206163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C3 H4 O |
|---|---|
| Calculated formula | C3 H4 O |
| SMILES | O=CC=C |
| Title of publication | Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes. |
| Authors of publication | Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 31 |
| Pages of publication | 14076 - 14091 |
| a | 7.134 ± 0.008 Å |
| b | 9.694 ± 0.011 Å |
| c | 9.93 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 686.7 ± 1.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206163.cif |
| 180392 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/61. |
7206163.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206163.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206163.cif |
| 23532 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206161, 7206162, 7206163 via cif-deposit CGI script. |
7206163.cif |
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Users of the data should acknowledge the original authors of the
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