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Information card for entry 7152468
Preview
| Coordinates | 7152468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound X |
|---|---|
| Formula | C88 H102 Cl6 N6 O6 |
| Calculated formula | C88 H102 Cl6 N6 O6 |
| SMILES | c1c2cc(C(C)(C)C)cc1C(=O)Nc1c(C)cc(C3(c4cc(c(NC(=O)c5cc(cc(c5)C(C)(C)C)C(=O)Nc5c(cc(C6(c7cc(c(NC2=O)c(c7)C)C)CCCCC6)cc5C)C)c(c4)C)C)CCCCC3)cc1C.C(Cl)(Cl)Cl.c1(ccccc1)C(=O)N(C)CCN(C(=O)c1ccccc1)C.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 | 25.976 ± 0.005 Å |
| b | 19.61 ± 0.004 Å |
| c | 19.93 ± 0.004 Å |
| α | 90° |
| β | 126.21 ± 0.03° |
| γ | 90° |
| Cell volume | 8191 ± 4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1135 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7152468.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. |
7152468.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152468.cif |
| 64393 | 2012-08-12 | cif/ Adding structures of 7152467, 7152468 via cif-deposit CGI script. |
7152468.cif |
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