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Information card for entry 4501055
Preview
| Coordinates | 4501055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H33 Cl N10 O22 S |
|---|---|
| Calculated formula | C29 H33 Cl N10 O22 S |
| SMILES | Cl(=O)(=O)(=O)[O-].[NH+](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.O.S1(C)(C)OO1 |
| Title of publication | Fluoride Selectivity Induced Transformation of Charged Anion Complexes into Unimolecular Capsule of a π-Acidic Triamide Receptor Stabilized by Strong N‒H···F‒and C‒H···F‒Hydrogen Bonds |
| Authors of publication | Dey, Sandeep Kumar; Das, Gopal |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 4463 |
| a | 11.2376 ± 0.0009 Å |
| b | 11.5873 ± 0.001 Å |
| c | 16.4312 ± 0.0012 Å |
| α | 100.305 ± 0.004° |
| β | 106.26 ± 0.004° |
| γ | 94.657 ± 0.005° |
| Cell volume | 2001.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.207 |
| Weighted residual factors for all reflections included in the refinement | 0.2428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179541 (current) | 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 4/50/10. |
4501055.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501055.cif |
| 34743 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501053, 4501054, 4501055, 4501056, 4501057 via cif-deposit CGI script. |
4501055.cif |
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