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Information card for entry 4505194
Preview
| Coordinates | 4505194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H22 N4 S2 |
|---|---|
| Calculated formula | C14 H22 N4 S2 |
| SMILES | S=C(NCc1cc(cc(c1)CNC(=S)NC)CC)NC |
| Title of publication | Crystal Engineering with Bis(thiourea) Derivatives† |
| Authors of publication | Succaw, Gary L.; Weakley, Timothy J. R.; Han, Fusan; Doxsee, Kenneth M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2288 |
| a | 17.47 ± 0.003 Å |
| b | 9.6949 ± 0.0015 Å |
| c | 9.5174 ± 0.0014 Å |
| α | 90° |
| β | 90.275 ± 0.003° |
| γ | 90° |
| Cell volume | 1611.9 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 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 all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 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. |
4505194.cif |
| 179586 | 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 4/50/51. |
4505194.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505194.cif |
| 50204 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505189, 4505190, 4505191, 4505192, 4505193, 4505194, 4505195, 4505196, 4505197, 4505198, 4505199, 4505200, 4505201, 4505202 via cif-deposit CGI script. |
4505194.cif |
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Users of the data should acknowledge the original authors of the
structural data.