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Information card for entry 7220274
Preview
| Coordinates | 7220274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate |
|---|---|
| Chemical name | C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate |
| Formula | C55 H71 Cl9 O14 |
| Calculated formula | C55 H71 Cl9 O14 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc3c(OCCOCCOCCOCCOc4c([C@H](c5cc6[C@H](c7cc([C@H]2C)c(OCCOCCOCCOCCOc6cc5OC)cc7OC)C)C)cc(c(OC)c4)[C@@H]3C)c1)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc3c(OCCOCCOCCOCCOc4c([C@@H](c5cc6[C@@H](c7cc([C@@H]2C)c(OCCOCCOCCOCCOc6cc5OC)cc7OC)C)C)cc(c(OC)c4)[C@H]3C)c1)C |
| Title of publication | Influence of lower rim C-methyl group on crystal forms and metal complexation of resorcinarene bis-crown-5 |
| Authors of publication | Helttunen, Kaisa; Tero, Tiia-Riikka; Nissinen, Maija |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 3667 |
| a | 17.5687 ± 0.0004 Å |
| b | 23.0884 ± 0.0005 Å |
| c | 15.7904 ± 0.0003 Å |
| α | 90° |
| β | 108.034 ± 0.002° |
| γ | 90° |
| Cell volume | 6090.4 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1329 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2238 |
| Weighted residual factors for all reflections included in the refinement | 0.2632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138556 (current) | 2015-06-07 | cif/ Updating files of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 Original log message: Adding full bibliography for 7220270--7220279.cif. |
7220274.cif |
| 135815 | 2015-05-09 | cif/ Adding structures of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 via cif-deposit CGI script. |
7220274.cif |
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Users of the data should acknowledge the original authors of the
structural data.