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Information card for entry 4500041
Preview
| Coordinates | 4500041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H57 N15 O7 S4 |
|---|---|
| Calculated formula | C29 H57 N15 O7 S4 |
| SMILES | c1(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c1CC.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.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 | 11.8963 ± 0.0002 Å |
| b | 13.2249 ± 0.0003 Å |
| c | 14.5323 ± 0.0002 Å |
| α | 90° |
| β | 102.435 ± 0.001° |
| γ | 90° |
| Cell volume | 2232.69 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1803 |
| Weighted residual factors for all reflections included in the refinement | 0.2134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500041.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. |
4500041.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500041.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500041.cif |
| 26779 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500039, 4500040, 4500041 via cif-deposit CGI script. |
4500041.cif |
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