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Information card for entry 2235798
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| Coordinates | 2235798.cif |
|---|---|
| Structure factors | 2235798.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol |
|---|---|
| Formula | C14 H12 N2 O4 |
| Calculated formula | C14 H12 N2 O4 |
| SMILES | O=N(=O)c1c(/N=C/c2c(O)cccc2)ccc(OC)c1 |
| Title of publication | 2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol |
| Authors of publication | Khalaji, Aliakbar Dehno; Nikookar, Mahsa; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2445 - o2446 |
| a | 16.8655 ± 0.0002 Å |
| b | 21.0838 ± 0.0005 Å |
| c | 7.0741 ± 0.0005 Å |
| α | 90° |
| β | 90.817 ± 0.002° |
| γ | 90° |
| Cell volume | 2515.22 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181279 (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 2/23/57. |
2235798.cif 2235798.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. |
2235798.cif 2235798.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235798.cif 2235798.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. | 2235798.cif 2235798.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235798.cif 2235798.hkl |
| 65825 | 2012-09-06 | cif/ Adding structures of 2235798 via cif-deposit CGI script. |
2235798.cif |
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Users of the data should acknowledge the original authors of the
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