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Information card for entry 2232417
Preview
| Coordinates | 2232417.cif |
|---|---|
| Structure factors | 2232417.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-(tri(1H-pyrazol-1-yl)methyl)phenol |
|---|---|
| Chemical name | 4-[Tris(1<i>H</i>-pyrazol-1-yl)methyl]phenol |
| Formula | C16 H14 N6 O |
| Calculated formula | C16 H14 N6 O |
| SMILES | Oc1ccc(cc1)C(n1nccc1)(n1nccc1)n1nccc1 |
| Title of publication | 4-[Tris(1<i>H</i>-pyrazol-1-yl)methyl]phenol |
| Authors of publication | Chen, Xiao-Yan; Yang, Xiaoping; Holliday, Bradley J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3045 |
| a | 8.5065 ± 0.0017 Å |
| b | 8.6829 ± 0.0017 Å |
| c | 10.815 ± 0.002 Å |
| α | 96.97 ± 0.03° |
| β | 91.51 ± 0.02° |
| γ | 109.4 ± 0.03° |
| Cell volume | 746 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232417.cif 2232417.hkl |
| 181246 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232417.cif 2232417.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232417.cif 2232417.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232417.cif 2232417.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. | 2232417.cif 2232417.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232417.cif 2232417.hkl |
| 31075 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232417 via cif-deposit CGI script. |
2232417.cif |
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Users of the data should acknowledge the original authors of the
structural data.