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Information card for entry 2239571
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| Coordinates | 2239571.cif |
|---|---|
| Structure factors | 2239571.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-Aminoacridin-10-ium 4-aminobenzoate dihydrate |
|---|---|
| Formula | C20 H21 N3 O4 |
| Calculated formula | C20 H21 N3 O4 |
| SMILES | [O-]C(=O)c1ccc(N)cc1.[nH+]1c2ccccc2c(N)c2ccccc12.O.O |
| Title of publication | 9-Aminoacridin-10-ium 4-aminobenzoate dihydrate |
| Authors of publication | Dhanabalan, Nallathambi; Thanigaimani, Kaliyaperumal; Arshad, Suhana; Razak, Ibrahim Abdul; Santhanaraj, K. Joseph |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o657 - o658 |
| a | 25.6891 ± 0.0009 Å |
| b | 7.28 ± 0.0002 Å |
| c | 21.6485 ± 0.0006 Å |
| α | 90° |
| β | 114.865 ± 0.001° |
| γ | 90° |
| Cell volume | 3673.33 ± 0.19 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239571.cif 2239571.hkl |
| 181314 | 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 2/23/95. |
2239571.cif 2239571.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. |
2239571.cif 2239571.hkl |
| 113948 | 2014-05-18 | cif/ hkl/ Adding structures of 2239571 via cif-deposit CGI script. |
2239571.cif 2239571.hkl |
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Users of the data should acknowledge the original authors of the
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