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Information card for entry 4500014
Preview
| Coordinates | 4500014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H20 N12 O |
|---|---|
| Calculated formula | C17 H20 N12 O |
| SMILES | c1cc(ccn1)c1nc(nc(n1)N)N.c1cc(ccn1)c1nc(nc(n1)N)N.OC |
| Title of publication | Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric Pyridyl-Substituted Diaminotriazines |
| Authors of publication | Duong, Adam; Maris, Thierry; Wuest,James D |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Pages of publication | 287 - 294 |
| a | 8.4261 ± 0.0006 Å |
| b | 10.1297 ± 0.0007 Å |
| c | 12.2194 ± 0.001 Å |
| α | 75.928 ± 0.004° |
| β | 87.136 ± 0.004° |
| γ | 70.451 ± 0.004° |
| Cell volume | 952.79 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500014.cif |
| 179531 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00. |
4500014.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500014.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500014.cif |
| 26741 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500013, 4500014, 4500015, 4500016, 4500017, 4500018, 4500019, 4500020, 4500021, 4500022, 4500023 via cif-deposit CGI script. |
4500014.cif |
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Users of the data should acknowledge the original authors of the
structural data.