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Information card for entry 2229949
Preview
| Coordinates | 2229949.cif |
|---|---|
| Structure factors | 2229949.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-[(1<i>E</i>,11<i>E</i>)-5,8-Dioxa-2,11-diazoniadodeca-1,11-diene-\ 1,12-diyl]dinaphthalen-2-olate |
|---|---|
| Formula | C28 H28 N2 O4 |
| Calculated formula | C28 H28 N2 O4 |
| SMILES | O=C1C=Cc2c(/C1=C/NCCOCCOCCN/C=C1\C(=O)C=Cc3c1cccc3)cccc2 |
| Title of publication | 1,1'-[(1<i>E</i>,11<i>E</i>)-5,8-Dioxa-2,11-diazoniadodeca-1,11-diene-1,12-diyl]dinaphthalen-2-olate |
| Authors of publication | Liu, Yanju; Liu, Kai; Cao, Zhiqiang; Niu, Meiju |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1074 |
| a | 44.704 ± 0.004 Å |
| b | 6.3576 ± 0.0006 Å |
| c | 8.2074 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2332.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 54 |
| Hermann-Mauguin space group symbol | P c c a |
| Hall space group symbol | -P 2a 2ac |
| Residual factor for all reflections | 0.1206 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1864 |
| Weighted residual factors for all reflections included in the refinement | 0.2235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229949.cif 2229949.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229949.cif 2229949.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229949.cif 2229949.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. | 2229949.cif 2229949.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229949.cif 2229949.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229949.cif 2229949.hkl |
| 20005 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229949 via cif-deposit CGI script. |
2229949.cif |
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Users of the data should acknowledge the original authors of the
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