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Information card for entry 4000689
Preview
| Coordinates | 4000689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H28 N6 S3 |
|---|---|
| Calculated formula | C11 H28 N6 S3 |
| SMILES | S=C(N)N.S=C(N)N.S=C(N)N.C1CCCCCCC1 |
| Title of publication | Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone |
| Authors of publication | Thierry Maris; Michael J. Henson; Stephen J. Heyes; Keith Prout |
| Journal of publication | Chem. Mater. |
| Year of publication | 2001 |
| Journal volume | 13 |
| Pages of publication | 2483 - 2492 |
| a | 12.416 ± 0.0006 Å |
| b | 30.918 ± 0.0013 Å |
| c | 10.371 ± 0.0005 Å |
| α | 90° |
| β | 113.848 ± 0.003° |
| γ | 90° |
| Cell volume | 3641.3 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections included in the refinement | 0.0551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9775 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
4000689.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4000689.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4000689.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4000689.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000689.cif |
| 26836 | 2011-09-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4000685, 4000686, 4000687, 4000688, 4000689, 4000690, 4000691, 4000692 via cif-deposit CGI script. |
4000689.cif |
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Users of the data should acknowledge the original authors of the
structural data.