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Information card for entry 4115517
Preview
| Coordinates | 4115517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | bis(guanidinium) 4,4'-diphenyletherdisulfonate, toluene clathrate |
|---|---|
| Formula | C21 H28 N6 O7 S2 |
| Calculated formula | C21 H28 N6 O7 S2 |
| SMILES | S(=O)(=O)(c1ccc(cc1)Oc1ccc(S(=O)(=O)[O-])cc1)[O-].NC(=[NH2+])N.[NH2+]=C(N)N.c1(ccccc1)C |
| Title of publication | The Generality of Architectural Isomerism in Designer Inclusion Frameworks |
| Authors of publication | K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 4421 - 4431 |
| a | 7.5011 ± 0.0009 Å |
| b | 12.0916 ± 0.0018 Å |
| c | 29.989 ± 0.004 Å |
| α | 84.585 ± 0.011° |
| β | 86.477 ± 0.009° |
| γ | 89.229 ± 0.01° |
| Cell volume | 2702.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1195 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115517.cif |
| 201982 | 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. |
4115517.cif |
| 178926 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55. |
4115517.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115517.cif |
| 88088 | 2013-09-02 | smi/4 Adding SMILES with fixed common simple chemical species in subdir 4 |
4115517.cif |
| 69072 | 2012-12-02 | cif/ Adding structures of 4115517 via cif-deposit CGI script. |
4115517.cif |
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Users of the data should acknowledge the original authors of the
structural data.