Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238170
Preview
| Coordinates | 2238170.cif |
|---|---|
| Structure factors | 2238170.hkl |
| Original IUCr paper | HTML |
| Chemical name | Naphthalene-1,8-diamine‒2-(pyrimidin-2-yl)-1<i>H</i>-perimidine (2/1) |
|---|---|
| Formula | C35 H30 N8 |
| Calculated formula | C35 H30 N8 |
| SMILES | [nH]1c2cccc3cccc(nc1c1ncccn1)c23.Nc1cccc2cccc(N)c12.Nc1cccc2cccc(N)c12 |
| Title of publication | Naphthalene-1,8-diamine‒2-(pyrimidin-2-yl)-1<i>H</i>-perimidine (2/1) |
| Authors of publication | Cucciolito, Maria Elena; Panunzi, Barbara; Ruffo, Francesco; Tuzi, Angela |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1133 - o1134 |
| a | 17.083 ± 0.002 Å |
| b | 12.139 ± 0.003 Å |
| c | 13.597 ± 0.002 Å |
| α | 90° |
| β | 90.76 ± 0.01° |
| γ | 90° |
| Cell volume | 2819.4 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1434 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238170.cif 2238170.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. |
2238170.cif 2238170.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238170.cif 2238170.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238170.cif 2238170.hkl |
| 87417 | 2013-08-27 | cif/ Adding structures of 2238170 via cif-deposit CGI script. |
2238170.cif |
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.