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Information card for entry 4504562
Preview
| Coordinates | 4504562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H24 N4 S |
|---|---|
| Calculated formula | C11 H24 N4 S |
| Title of publication | Hydrogen Bonding Motifs ofN,N‘,N‘ ‘-Trisubstituted Guanidinium Cations with Spherical and Rodlike Monoanions: Syntheses and Structures of I-, I3-, and SCN-Salts |
| Authors of publication | Said, Farouq F.; Bazinet, Patrick; Ong, Tiow-Gan; Yap, Glenn P. A.; Richeson, Darrin S. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 258 |
| a | 8.861 ± 0.0019 Å |
| b | 26.644 ± 0.006 Å |
| c | 13.442 ± 0.003 Å |
| α | 90° |
| β | 100.85 ± 0.003° |
| γ | 90° |
| Cell volume | 3116.8 ± 1.2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.2083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4504562.cif |
| 179580 | 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 4/50/45. |
4504562.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504562.cif |
| 47417 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504562 via cif-deposit CGI script. |
4504562.cif |
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Users of the data should acknowledge the original authors of the
structural data.