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Information card for entry 2232859
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| Coordinates | 2232859.cif |
|---|---|
| Structure factors | 2232859.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]butane |
|---|---|
| Formula | C34 H28 N6 O2 |
| Calculated formula | C34 H28 N6 O2 |
| SMILES | C(COc1cc(nc(c1)c1ccccn1)c1ccccn1)CCOc1cc(nc(c1)c1ccccn1)c1ccccn1 |
| Title of publication | 1,4-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]butane |
| Authors of publication | Akerman, Matthew P.; Grimmer, Craig D.; Nikolayenko, Varvara I.; Reddy, Desigan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3478 - o3479 |
| a | 6.3678 ± 0.0002 Å |
| b | 10.5088 ± 0.0004 Å |
| c | 10.9216 ± 0.0003 Å |
| α | 72.58 ± 0.003° |
| β | 78.561 ± 0.003° |
| γ | 77.438 ± 0.003° |
| Cell volume | 673.64 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (current) | 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 2/23/28. |
2232859.cif 2232859.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. |
2232859.cif 2232859.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232859.cif 2232859.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. | 2232859.cif 2232859.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232859.cif 2232859.hkl |
| 31740 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232859 via cif-deposit CGI script. |
2232859.cif |
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Users of the data should acknowledge the original authors of the
structural data.