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Information card for entry 4510858
Preview
| Coordinates | 4510858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H80 N4 O4 |
|---|---|
| Calculated formula | C58 H80 N4 O4 |
| SMILES | O(C)c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)C)OC)C)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C |
| Title of publication | Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents |
| Authors of publication | Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 2445 |
| a | 9.8931 ± 0.0003 Å |
| b | 10.4773 ± 0.0003 Å |
| c | 14.153 ± 0.0004 Å |
| α | 103.77 ± 0.002° |
| β | 92.73 ± 0.002° |
| γ | 106.487 ± 0.002° |
| Cell volume | 1355.77 ± 0.07 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1796 |
| Weighted residual factors for all reflections included in the refinement | 0.2169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510858.cif |
| 179655 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510858.cif |
| 113578 | 2014-05-13 | cif/ Adding structures of 4510858 via cif-deposit CGI script. |
4510858.cif |
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Users of the data should acknowledge the original authors of the
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