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Information card for entry 4505191
Preview
| Coordinates | 4505191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H30 N4 S2 |
|---|---|
| Calculated formula | C18 H30 N4 S2 |
| SMILES | S=C(NCCCC)NCc1cccc(c1)CNC(=S)NCCCC |
| 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 | 39.055 ± 0.009 Å |
| b | 12.437 ± 0.003 Å |
| c | 8.824 ± 0.002 Å |
| α | 90° |
| β | 101.08 ± 0.02° |
| γ | 90° |
| Cell volume | 4206.2 ± 1.7 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.252 |
| Residual factor for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections | 0.228 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections | 1.49 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.13 |
| 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. |
4505191.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. |
4505191.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4505191.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505191.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. |
4505191.cif |
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Users of the data should acknowledge the original authors of the
structural data.