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Information card for entry 2018575
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| Coordinates | 2018575.cif |
|---|---|
| Structure factors | 2018575.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-({[4-(dimethylamino)phenyl]imino}methyl)-4-nitrophenol |
|---|---|
| Formula | C15 H15 N3 O3 |
| Calculated formula | C15 H15 N3 O3 |
| SMILES | Oc1ccc(N(=O)=O)cc1/C=N/c1ccc(N(C)C)cc1 |
| Title of publication | Two (<i>E</i>)-2-({[4-(dialkylamino)phenyl]imino}methyl)-4-nitrophenols |
| Authors of publication | Valkonen, Arto; Kolehmainen, Erkki; Grzegórska, Aleksandra; Ośmiałowski, Borys; Gawinecki, Ryszard; Rissanen, Kari |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o279 - o282 |
| a | 31.688 ± 0.002 Å |
| b | 6.7674 ± 0.0005 Å |
| c | 13.146 ± 0.001 Å |
| α | 90° |
| β | 106.545 ± 0.006° |
| γ | 90° |
| Cell volume | 2702.4 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1718 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
2018575.cif 2018575.hkl |
| 180854 | 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 2/01/85. |
2018575.cif 2018575.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018575.cif 2018575.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018575.cif 2018575.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018575.cif 2018575.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. | 2018575.cif 2018575.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018575.cif 2018575.hkl |
| 65980 | 2012-09-06 | cif/ Adding structures of 2018575, 2018576 via cif-deposit CGI script. |
2018575.cif |
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Users of the data should acknowledge the original authors of the
structural data.