Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501918
Preview
| Coordinates | 1501918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H60 N4 O4 |
|---|---|
| Calculated formula | C44 H60 N4 O4 |
| SMILES | COc1c2Nc3cc(cc(c3OC)Nc3cc(cc(Nc4c(c(Nc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C)C(C)(C)C |
| Title of publication | Spontaneous and selective CO2 sorption under ambient conditions in seemingly nonporous molecular crystal of azacalix[5]arene pentamethyl ether. |
| Authors of publication | Tsue, Hirohito; Ono, Kohei; Tokita, Satoshi; Ishibashi, Koichi; Matsui, Kazuhiro; Takahashi, Hiroki; Miyata, Kazuyuki; Takahashi, Daisuke; Tamura, Rui |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 490 - 493 |
| a | 12.7494 ± 0.0007 Å |
| b | 16.1119 ± 0.0008 Å |
| c | 21.2918 ± 0.0011 Å |
| α | 90° |
| β | 101.332 ± 0.0018° |
| γ | 90° |
| Cell volume | 4288.4 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1252 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1563 |
| Weighted residual factors for all reflections included in the refinement | 0.2083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71075 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. |
1501918.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. |
1501918.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501918.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501918.cif |
| 35260 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501918, 1501919 via cif-deposit CGI script. |
1501918.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.