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Information card for entry 2018251
Preview
| Coordinates | 2018251.cif |
|---|---|
| Structure factors | 2018251.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | cinnamaldehyde |
|---|---|
| Chemical name | (2<i>E</i>)-3-phenylprop-2-enal |
| Formula | C9 H8 O |
| Calculated formula | C9 H8 O |
| SMILES | O=C/C=C/c1ccccc1 |
| Title of publication | Weak C—H···O hydrogen bonds in anisaldehyde, salicylaldehyde and cinnamaldehyde |
| Authors of publication | Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o387 - o390 |
| a | 5.9626 ± 0.0002 Å |
| b | 12.9977 ± 0.0003 Å |
| c | 9.2522 ± 0.0002 Å |
| α | 90° |
| β | 94.282 ± 0.002° |
| γ | 90° |
| Cell volume | 715.04 ± 0.03 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018251.cif 2018251.hkl |
| 180851 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018251.cif 2018251.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018251.cif 2018251.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018251.cif 2018251.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. | 2018251.cif 2018251.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018251.cif 2018251.hkl |
| 29096 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018249, 2018250, 2018251 via cif-deposit CGI script. |
2018251.cif |
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Users of the data should acknowledge the original authors of the
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