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Information card for entry 4026006
Preview
| Coordinates | 4026006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C94 H88 Cl12 O12 |
|---|---|
| Calculated formula | C94 H88 Cl12 O12 |
| SMILES | O=C1Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c1cc1cc(ccc1c2)C(C)(C)C.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Synthesis and Clathrates of Oligomeric 2-O-Naphthoide Macrocycles |
| Authors of publication | Tayel A. AlHujran; Louise N. Dawe; Julie Collins; Paris E. Georghiou |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 971 - 973 |
| a | 16.6442 ± 0.0016 Å |
| b | 16.6442 ± 0.0016 Å |
| c | 27.928 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6700.3 ± 1.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1113 |
| Residual factor for significantly intense reflections | 0.1111 |
| Weighted residual factors for significantly intense reflections | 0.3909 |
| Weighted residual factors for all reflections included in the refinement | 0.3914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.908 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026006.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026006.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026006.cif |
| 37415 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026006 via cif-deposit CGI script. |
4026006.cif |
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