Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019585
Preview
| Coordinates | 2019585.cif |
|---|---|
| Structure factors | 2019585.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate |
|---|---|
| Formula | C44 H52 N8 O16 |
| Calculated formula | C44 H52 N8 O16 |
| SMILES | C(=O)(c1ccc2c3ccc(C(=O)[O-])c4c3c(c3c2c1c(C(=O)[O-])cc3)ccc4C(=O)[O-])[O-].[nH+]1ccc(N)cc1.Nc1cc[nH+]cc1.O.O.O.O.[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1.O.O.O.O |
| Title of publication | A 16-connected three-dimensional hydrogen-bonding network in tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate |
| Authors of publication | Zhang, Zhi-Hui; Wang, Jin-Long; Gao, Ning; He, Ming-Yang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 668 - 671 |
| a | 17.771 ± 0.003 Å |
| b | 19.703 ± 0.003 Å |
| c | 14.21 ± 0.003 Å |
| α | 90° |
| β | 114.097 ± 0.006° |
| γ | 90° |
| Cell volume | 4541.9 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1445 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019585.cif 2019585.hkl |
| 180863 | 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 2/01/95. |
2019585.cif 2019585.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. |
2019585.cif 2019585.hkl |
| 121390 | 2014-08-06 | cif/ Updating files of 2019585 Original log message: Adding full bibliography for 2019585.cif. |
2019585.cif 2019585.hkl |
| 116399 | 2014-06-11 | cif/ hkl/ Adding structures of 2019585 via cif-deposit CGI script. |
2019585.cif 2019585.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.