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Information card for entry 7109541
Preview
| Coordinates | 7109541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H38 O4 |
|---|---|
| Calculated formula | C36 H38 O4 |
| SMILES | c12Cc3ccc4c(Cc5c4ccc(Cc4cccc(Cc(ccc1)c2OCC)c4OCC)c5OCC)c3OCC |
| Title of publication | meta-Bridged calix[4]arenes: a straightforward synthesis via organomercurial chemistry |
| Authors of publication | Karolina Flidrova; Petr Slavik; Vaclav Eigner; Hana Dvorakova; Pavel Lhotak |
| Journal of publication | Chem.Commun. |
| Year of publication | 2013 |
| Journal volume | 49 |
| Pages of publication | 6749 |
| a | 11.09428 ± 0.00016 Å |
| b | 15.3379 ± 0.00018 Å |
| c | 17.4781 ± 0.0002 Å |
| α | 90° |
| β | 91.8464 ± 0.0012° |
| γ | 90° |
| Cell volume | 2972.58 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections | 0.1236 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0514 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7109541.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7109541.cif |
| 180199 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/95. |
7109541.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7109541.cif |
| 86390 | 2013-07-04 | cif/ Adding structures of 7109539, 7109540, 7109541 via cif-deposit CGI script. |
7109541.cif |
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Users of the data should acknowledge the original authors of the
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