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Information card for entry 4103276
Preview
| Coordinates | 4103276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H24 N6 O6 S4 |
|---|---|
| Calculated formula | C12 H24 N6 O6 S4 |
| SMILES | C(=[NH2+])(N)N.C(CCCS(=O)(=O)[O-])S(=O)(=O)[O-].c12sccc2scc1.C(=[NH2+])(N)N |
| Title of publication | Controlled Orientation of Polyconjugated Guest Molecules in Tunable Host Cavities |
| Authors of publication | Airon C. Soegiarto; Angiolina Comotti; Michael D. Ward |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14603 - 14616 |
| a | 7.2548 ± 0.0015 Å |
| b | 7.5417 ± 0.0016 Å |
| c | 11.167 ± 0.003 Å |
| α | 98.349 ± 0.004° |
| β | 98.643 ± 0.004° |
| γ | 118.152 ± 0.003° |
| Cell volume | 516 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1892 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103276.cif |
| 178778 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/32. |
4103276.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103276.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103276.cif |
| 26257 | 2011-09-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103276 via cif-deposit CGI script. |
4103276.cif |
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Users of the data should acknowledge the original authors of the
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