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Information card for entry 2018017
Preview
| Coordinates | 2018017.cif |
|---|---|
| Structure factors | 2018017.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate monohydrate |
|---|---|
| Formula | C56 H42 N4 O5 |
| Calculated formula | C56 H42 N4 O5 |
| SMILES | O=C1C(=C([O-])c2ccccc12)c1c2ccccc2cc2ccccc12.O=C1C(=C([O-])c2ccccc12)c1c2ccccc2cc2ccccc12.O.c1(cc[nH+]cc1)N.c1(cc[nH+]cc1)N |
| Title of publication | 4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate monohydrate |
| Authors of publication | Gainsford, Graeme J.; Ashraf, Mohamed; Bhuiyan, M. Delower H.; Kay, Andrew J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o107 - o110 |
| a | 9.199 ± 0.0003 Å |
| b | 13.9977 ± 0.0006 Å |
| c | 17.9153 ± 0.0007 Å |
| α | 100.962 ± 0.002° |
| β | 97.628 ± 0.002° |
| γ | 105.265 ± 0.002° |
| Cell volume | 2143.78 ± 0.15 Å3 |
| Cell temperature | 116 ± 2 K |
| Ambient diffraction temperature | 116 ± 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 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 2/01/80. |
2018017.cif 2018017.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. |
2018017.cif 2018017.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018017.cif 2018017.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. | 2018017.cif 2018017.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018017.cif 2018017.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018017.cif 2018017.hkl |
| 17509 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018017 via cif-deposit CGI script. |
2018017.cif |
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Users of the data should acknowledge the original authors of the
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