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Information card for entry 4103285
Preview
| Coordinates | 4103285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H30 N8 O6 S2 |
|---|---|
| Calculated formula | C26 H30 N8 O6 S2 |
| SMILES | C(=[NH2+])(N)N.c1(ccc(/N=N/c2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].c1c(cccc1)c1ccccc1.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 | 6.1627 ± 0.0004 Å |
| b | 7.2125 ± 0.0005 Å |
| c | 16.0535 ± 0.0011 Å |
| α | 95.263 ± 0.001° |
| β | 94.758 ± 0.001° |
| γ | 94.611 ± 0.001° |
| Cell volume | 705.31 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
4103285.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. |
4103285.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103285.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103285.cif |
| 26266 | 2011-09-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103285 via cif-deposit CGI script. |
4103285.cif |
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Users of the data should acknowledge the original authors of the
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