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Information card for entry 4504099
Preview
| Coordinates | 4504099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 5-Ethynylpyrimidine |
|---|---|
| Chemical name | 5-Ethynylpyrimidine |
| Formula | C6 H4 N2 |
| Calculated formula | C6 H4 N2 |
| SMILES | n1cncc(c1)C#C |
| Title of publication | Crystal Engineering with ⋮C−H···N and C−H···N Hydrogen Bonds |
| Authors of publication | Thalladi, Venkat R.; Dabros, Marta; Gehrke, Annette; Weiss, Hans-Christoph; Boese, Roland |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 598 |
| a | 3.871 ± 0.0006 Å |
| b | 13.89 ± 0.002 Å |
| c | 10.2043 ± 0.0015 Å |
| α | 90° |
| β | 94.547 ± 0.004° |
| γ | 90° |
| Cell volume | 546.94 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0847 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504099.cif |
| 179575 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40. |
4504099.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504099.cif |
| 44918 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504096, 4504097, 4504098, 4504099 via cif-deposit CGI script. |
4504099.cif |
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Users of the data should acknowledge the original authors of the
structural data.