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Information card for entry 4504565
Preview
| Coordinates | 4504565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H26 I3 N3 |
|---|---|
| Calculated formula | C15 H26 I3 N3 |
| SMILES | I[I-]I.N(C(C)C)C(NC(C)C)=[NH+]c1c(cccc1C)C |
| 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 | 8.8864 ± 0.0019 Å |
| b | 10.103 ± 0.002 Å |
| c | 13.598 ± 0.003 Å |
| α | 79.331 ± 0.003° |
| β | 78.375 ± 0.003° |
| γ | 64.249 ± 0.003° |
| Cell volume | 1070.4 ± 0.4 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4504565.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. |
4504565.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504565.cif |
| 47420 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504565 via cif-deposit CGI script. |
4504565.cif |
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Users of the data should acknowledge the original authors of the
structural data.