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Information card for entry 2237468
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| Coordinates | 2237468.cif |
|---|---|
| Structure factors | 2237468.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5,17-Diformyl-25,26,27,28-tetrapropoxycalix[4]arene |
|---|---|
| Formula | C42 H48 O6 |
| Calculated formula | C42 H48 O6 |
| SMILES | O(c1c2cc(cc1Cc1c(OCCC)c(Cc3cc(cc(c3OCCC)Cc3c(OCCC)c(C2)ccc3)C=O)ccc1)C=O)CCC |
| Title of publication | 5,17-Diformyl-25,26,27,28-tetrapropoxycalix[4]arene |
| Authors of publication | Li, Zhengyi; Ma, Hongzhao; Lai, Yuan; Chen, Liang; Sun, Xiaoqiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o424 |
| a | 14.7121 ± 0.0015 Å |
| b | 17.5133 ± 0.0019 Å |
| c | 28.912 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7449.4 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1903 |
| Weighted residual factors for all reflections included in the refinement | 0.22 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237468.cif 2237468.hkl |
| 181296 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237468.cif 2237468.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237468.cif 2237468.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237468.cif 2237468.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237468.cif 2237468.hkl |
| 78753 | 2013-04-02 | cif/ Adding structures of 2237468 via cif-deposit CGI script. |
2237468.cif |
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Users of the data should acknowledge the original authors of the
structural data.