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Information card for entry 4500040
Preview
| Coordinates | 4500040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H25 N15 O2 |
|---|---|
| Calculated formula | C18 H25 N15 O2 |
| SMILES | c1(c(c(c(c(c1C)c1nc(nc(n1)N)N)C)c1nc(nc(n1)N)N)C)c1nc(nc(n1)N)N.O.O |
| Title of publication | Engineering Hydrogen-Bonded Molecular Crystals Built from 1,3,5-Substituted Derivatives of Benzene: 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines |
| Authors of publication | Fatima Helzy; Thierry Maris; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Pages of publication | 1547 - 1553 |
| a | 10.8239 ± 0.0005 Å |
| b | 12.0117 ± 0.0007 Å |
| c | 15.85 ± 0.0009 Å |
| α | 79.084 ± 0.004° |
| β | 86.515 ± 0.004° |
| γ | 69.273 ± 0.003° |
| Cell volume | 1892.42 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.2099 |
| Weighted residual factors for all reflections included in the refinement | 0.2256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| 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. |
4500040.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. |
4500040.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500040.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500040.cif |
| 26779 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500039, 4500040, 4500041 via cif-deposit CGI script. |
4500040.cif |
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Users of the data should acknowledge the original authors of the
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