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Information card for entry 7106296
Preview
| Coordinates | 7106296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H30 N10 O16 S |
|---|---|
| Calculated formula | C29 H30 N10 O16 S |
| SMILES | N(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.S(=O)(C)C |
| Title of publication | A selective fluoride encapsulated neutral tripodal receptor capsule: solvatochromism and solvatomorphism |
| Authors of publication | Sandeep Kumar Dey Gopal Das |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 4983 |
| a | 11.2942 ± 0.0003 Å |
| b | 12.4744 ± 0.0004 Å |
| c | 12.8671 ± 0.0004 Å |
| α | 84.723 ± 0.002° |
| β | 79.65 ± 0.003° |
| γ | 88.404 ± 0.002° |
| Cell volume | 1775.65 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7106296.cif |
| 180166 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/62. |
7106296.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106296.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106296.cif |
| 18091 | 2011-04-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7106296, 7106297, 7106298, 7106299 via cif-deposit CGI script. |
7106296.cif |
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