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Information card for entry 1504273
Preview
| Coordinates | 1504273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H56 Cl2 N10 O5 |
|---|---|
| Calculated formula | C57 H56 Cl2 N10 O5 |
| SMILES | Clc1nc2Nc3cc4C5c6cc(Nc7nc(Cl)nc(Nc8cc9C%10c%11cc(Nc(n1)n2)ccc%11C(c1c%10cccc1)c9cc8)n7)ccc6C(c1c5cccc1)c4cc3.O1CCCC1.O1CCCC1.OC.OC.OC |
| Title of publication | Triptycene-derived N(H)-bridged azacalixarenes: synthesis, structure, and encapsulation of small neutral molecules in the solid state. |
| Authors of publication | Xue, Min; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 5294 - 5297 |
| a | 12.432 ± 0.003 Å |
| b | 21.192 ± 0.004 Å |
| c | 19.724 ± 0.004 Å |
| α | 90° |
| β | 106.37 ± 0.03° |
| γ | 90° |
| Cell volume | 4986 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1713 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.2023 |
| Weighted residual factors for all reflections included in the refinement | 0.2293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504273.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. |
1504273.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504273.cif |
| 39561 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504273 via cif-deposit CGI script. |
1504273.cif |
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