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Information card for entry 7152467
Preview
| Coordinates | 7152467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound X |
|---|---|
| Formula | C82 H100 Cl12 N6 O6 |
| Calculated formula | C82 H100 Cl12 N6 O6 |
| SMILES | c1c2cc(cc1C(=O)Nc1c(cc(cc1C)C1(c3cc(c(NC(=O)c4cc(cc(c4)C(C)(C)C)C(=O)Nc4c(cc(C5(c6cc(c(NC2=O)c(C)c6)C)CCCCC5)cc4C)C)c(c3)C)C)CCCCC1)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(N(C(=O)C=C)C)CN(C(=O)C=C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations. |
| Authors of publication | Kaufmann, Lena; Dzyuba, Egor V.; Malberg, Friedrich; Löw, Nora L; Groschke, Matthias; Brusilowskij, Boris; Huuskonen, Juhani; Rissanen, Kari; Kirchner, Barbara; Schalley, Christoph A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 5954 - 5964 |
| a | 13.087 ± 0.003 Å |
| b | 13.192 ± 0.002 Å |
| c | 14.62 ± 0.003 Å |
| α | 103.23 ± 0.02° |
| β | 107.21 ± 0.03° |
| γ | 108.81 ± 0.02° |
| Cell volume | 2130.5 ± 1 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 | 0.0956 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152467.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152467.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152467.cif |
| 64393 | 2012-08-12 | cif/ Adding structures of 7152467, 7152468 via cif-deposit CGI script. |
7152467.cif |
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Users of the data should acknowledge the original authors of the
structural data.