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Information card for entry 2230148
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| Coordinates | 2230148.cif |
|---|---|
| Structure factors | 2230148.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 7-(4-Fluorobenzylamino)-2-phenyl-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5- amine methanol disolvate |
|---|---|
| Formula | C19 H22 F N7 O2 |
| Calculated formula | C19 H22 F N7 O2 |
| SMILES | Fc1ccc(CNc2n3nc(nc3nc(n2)N)c2ccccc2)cc1.OC.CO |
| Title of publication | 7-(4-Fluorobenzylamino)-2-phenyl-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5-amine methanol disolvate |
| Authors of publication | Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1183 - o1184 |
| a | 27.516 ± 0.003 Å |
| b | 7.0091 ± 0.0008 Å |
| c | 20.778 ± 0.003 Å |
| α | 90° |
| β | 104.38 ± 0.003° |
| γ | 90° |
| Cell volume | 3881.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0835 |
| Weighted residual factors for significantly intense reflections | 0.1707 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.199 |
| 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. |
2230148.cif 2230148.hkl |
| 181223 | 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 2/23/01. |
2230148.cif 2230148.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. |
2230148.cif 2230148.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230148.cif 2230148.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. | 2230148.cif 2230148.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230148.cif 2230148.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230148.cif 2230148.hkl |
| 20221 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230148 via cif-deposit CGI script. |
2230148.cif |
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Users of the data should acknowledge the original authors of the
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