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Information card for entry 2018627
Preview
| Coordinates | 2018627.cif |
|---|---|
| Structure factors | 2018627.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-[4-(1,2,4-Triazol-4-yl)phenyl]-1<i>H</i>-tetrazole |
|---|---|
| Formula | C9 H7 N7 |
| Calculated formula | C9 H7 N7 |
| SMILES | [nH]1nnnc1c1ccc(n2cnnc2)cc1 |
| Title of publication | The heterobifunctional ligand 5-[4-(1,2,4-triazol-4-yl)phenyl]-1<i>H</i>-tetrazole and its role in the construction of a Cd^II^ metal‒organic chain structure |
| Authors of publication | Lysenko, Andrey B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m291 - m294 |
| a | 3.7413 ± 0.0007 Å |
| b | 7.8684 ± 0.0009 Å |
| c | 15.4092 ± 0.0013 Å |
| α | 90° |
| β | 91.54 ± 0.03° |
| γ | 90° |
| Cell volume | 453.45 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0795 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
2018627.cif 2018627.hkl |
| 180855 | 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 2/01/86. |
2018627.cif 2018627.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. |
2018627.cif 2018627.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018627.cif 2018627.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. | 2018627.cif 2018627.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018627.cif 2018627.hkl |
| 69749 | 2012-12-21 | cif/ Adding structures of 2018627, 2018628 via cif-deposit CGI script. |
2018627.cif |
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Users of the data should acknowledge the original authors of the
structural data.