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Information card for entry 2233651
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| Coordinates | 2233651.cif |
|---|---|
| Structure factors | 2233651.hkl |
| Original IUCr paper | HTML |
| Common name | <i>C</i>-Methylcalix[4]resorcinarene‒1,4-bis(pyridin-3-yl)-2,3-diaza- 1,3-butadiene (1/2) |
|---|---|
| Chemical name | 2,9,15,22-tetramethylpentacyclo[21.3.1.1^10,14^.0^3,8^.0^16,21^]octacosa- 1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaen- 5,6,11,13,18,19,24,26-octol‒1,4-bis(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2) |
| Formula | C56 H52 N8 O8 |
| Calculated formula | C56 H52 N8 O8 |
| SMILES | Oc1c2cc(c(O)c1)C(C)c1cc(c(O)cc1O)C(C)c1cc(c(O)cc1O)C(C)c1cc(c(O)cc1O)C2C.n1ccc(cc1)C=NN=Cc1ccncc1.n1ccc(cc1)C=NN=Cc1ccncc1 |
| Title of publication | <i>C</i>-Methylcalix[4]resorcinarene‒1,4-bis(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2) |
| Authors of publication | Udachin, Konstantin A.; Zaman, Md. Badruz; Ripmeester, John A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o261 - o262 |
| a | 12.2998 ± 0.001 Å |
| b | 26.232 ± 0.002 Å |
| c | 16.1097 ± 0.0013 Å |
| α | 90° |
| β | 109.324 ± 0.002° |
| γ | 90° |
| Cell volume | 4904.9 ± 0.7 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 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 | 0.0935 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 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 2/23/36. |
2233651.cif 2233651.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. |
2233651.cif 2233651.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233651.cif 2233651.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233651.cif 2233651.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233651.cif 2233651.hkl |
| 38464 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233651 via cif-deposit CGI script. |
2233651.cif |
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Users of the data should acknowledge the original authors of the
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