Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504178
Preview
| Coordinates | 1504178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H95 F12 N7 O16 P2 |
|---|---|
| Calculated formula | C79 H95 F12 N7 O16 P2 |
| SMILES | O1c2cc3C4(c5cc6OCCOCCOCCOc7cc8C9(c%10cc(OCCOCCOCC1)c1OCCOCCOCCOc2cc3C(c5cc6OCCOCCOCCOc7cc8C(c%10c1)(CC9)C)(CC4)C)C)C.[N](#N)c1ccc(Cc2ccc([N]#N)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(C)#N.N#CC.N#CC |
| Title of publication | A molecular cage that selectively complexes three different guests in solution. |
| Authors of publication | Yen, Ming-Liang; Chen, Nai-Chia; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 20 |
| Pages of publication | 4604 - 4607 |
| a | 14.3156 ± 0.0007 Å |
| b | 15.2385 ± 0.0008 Å |
| c | 21.0682 ± 0.0011 Å |
| α | 86.801 ± 0.003° |
| β | 82.424 ± 0.003° |
| γ | 66.377 ± 0.003° |
| Cell volume | 4174.1 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2792 |
| Residual factor for significantly intense reflections | 0.1193 |
| Weighted residual factors for significantly intense reflections | 0.2629 |
| Weighted residual factors for all reflections included in the refinement | 0.3252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.39 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504178.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504178.cif |
| 39459 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504178 via cif-deposit CGI script. |
1504178.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.