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Information card for entry 2232550
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| Coordinates | 2232550.cif |
|---|---|
| Structure factors | 2232550.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{2,6-bis[(2-hydroxy-5-methylphenyl)iminomethyl]pyridine} monohydrate |
|---|---|
| Formula | C42 H40 N6 O5 |
| Calculated formula | C42 H40 N6 O5 |
| SMILES | Oc1ccc(cc1/N=C/c1cccc(n1)/C=N/c1cc(C)ccc1O)C.Oc1ccc(cc1/N=C/c1cccc(n1)/C=N/c1cc(C)ccc1O)C.O |
| Title of publication | Bis{2,6-bis[(2-hydroxy-5-methylphenyl)iminomethyl]pyridine} monohydrate |
| Authors of publication | Kose, Muhammet; McKee, Vickie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3193 |
| a | 23.851 ± 0.0013 Å |
| b | 12.9688 ± 0.0007 Å |
| c | 12.3835 ± 0.0007 Å |
| α | 90° |
| β | 114.077 ± 0.001° |
| γ | 90° |
| Cell volume | 3497.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (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 2/23/25. |
2232550.cif 2232550.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. |
2232550.cif 2232550.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232550.cif 2232550.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. | 2232550.cif 2232550.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232550.cif 2232550.hkl |
| 31419 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232550 via cif-deposit CGI script. |
2232550.cif |
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Users of the data should acknowledge the original authors of the
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