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Information card for entry 1501888
Preview
| Coordinates | 1501888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H44 N8 O10 S4 |
|---|---|
| Calculated formula | C58 H44 N8 O10 S4 |
| SMILES | CSc1nc2Oc3cccc(c3)Oc3cccc(c3)Oc3cc(Oc4cc(C)cc(c4)Oc4cc(Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc(n1)c2)cc(C)c8)nc(n7)SC)ccc6)ccc5)nc(n4)SC)nc(n3)SC |
| Title of publication | Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state structures. |
| Authors of publication | Van Rossom, Wim; Robeyns, Koen; Ovaere, Magriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 126 - 129 |
| a | 23.242 ± 0.002 Å |
| b | 7.8358 ± 0.0007 Å |
| c | 30.029 ± 0.003 Å |
| α | 90° |
| β | 92.897 ± 0.003° |
| γ | 90° |
| Cell volume | 5461.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501888.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501888.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501888.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501888.cif |
| 35231 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501886, 1501887, 1501888, 1501889 via cif-deposit CGI script. |
1501888.cif |
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