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Information card for entry 4510853
Preview
| Coordinates | 4510853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H72 O4 |
|---|---|
| Calculated formula | C53 H72 O4 |
| SMILES | O(c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)CC)CC=C)C(C)(C)C)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 | 9.2626 ± 0.0001 Å |
| b | 9.797 ± 0.0002 Å |
| c | 13.9686 ± 0.0002 Å |
| α | 88.588 ± 0.001° |
| β | 73.393 ± 0.001° |
| γ | 68.374 ± 0.001° |
| Cell volume | 1124.57 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4510853.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. |
4510853.cif |
| 113573 | 2014-05-13 | cif/ Adding structures of 4510853 via cif-deposit CGI script. |
4510853.cif |
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Users of the data should acknowledge the original authors of the
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