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Information card for entry 2018113
Preview
| Coordinates | 2018113.cif |
|---|---|
| Structure factors | 2018113.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,5-bis{5-methyl-2-[(4-pyridyl)methoxy]phenyl}-1,3,4-oxadiazole |
|---|---|
| Formula | C28 H24 N4 O3 |
| Calculated formula | C28 H24 N4 O3 |
| SMILES | c1cc(ccn1)COc1ccc(cc1c1nnc(c2cc(ccc2OCc2ccncc2)C)o1)C |
| Title of publication | Coordination-directed one-dimensional coordination polymers generated from a new oxadiazole bridging ligand and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I) |
| Authors of publication | Yang, Rui; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m176 - m180 |
| a | 12.479 ± 0.004 Å |
| b | 11.452 ± 0.004 Å |
| c | 16.776 ± 0.006 Å |
| α | 90° |
| β | 98.766 ± 0.006° |
| γ | 90° |
| Cell volume | 2369.4 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2018113.cif 2018113.hkl |
| 180850 | 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 2/01/81. |
2018113.cif 2018113.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018113.cif 2018113.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018113.cif 2018113.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. | 2018113.cif 2018113.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018113.cif 2018113.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018113.cif 2018113.hkl |
| 22482 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018113, 2018114, 2018115, 2018116 via cif-deposit CGI script. |
2018113.cif |
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Users of the data should acknowledge the original authors of the
structural data.