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Information card for entry 2230313
Preview
| Coordinates | 2230313.cif |
|---|---|
| Structure factors | 2230313.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine |
|---|---|
| Formula | C15 H10 Cl2 N4 O2 |
| Calculated formula | C15 H10 Cl2 N4 O2 |
| SMILES | Clc1nc(nc(Cl)c1Oc1c(OC)cccc1)c1ncccn1 |
| Title of publication | 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine |
| Authors of publication | Ren, Tian-tian; Zhang, Zhong; Zhong, Cong-cong; Yang, Zhong-zhi; Shi, Zhan-wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1334 |
| a | 10.716 ± 0.002 Å |
| b | 8.1112 ± 0.0018 Å |
| c | 18.601 ± 0.005 Å |
| α | 90° |
| β | 106.486 ± 0.003° |
| γ | 90° |
| Cell volume | 1550.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
2230313.cif 2230313.hkl |
| 181225 | 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 2/23/03. |
2230313.cif 2230313.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. |
2230313.cif 2230313.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230313.cif 2230313.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. | 2230313.cif 2230313.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230313.cif 2230313.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230313.cif 2230313.hkl |
| 22288 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230313 via cif-deposit CGI script. |
2230313.cif |
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Users of the data should acknowledge the original authors of the
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