Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7222250
Preview
| Coordinates | 7222250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1,4-bis(2?-bis(2?-(9-Hyrdoxy-9-fluorenyl)ethynyl)benzene).2(3,4-Lutidine) |
|---|---|
| Formula | C58 H44 N2 O2 |
| Calculated formula | C58 H44 N2 O2 |
| SMILES | c1cc2c(c3c(cccc3)C2(C#Cc2c3ccccc3c(C#CC3(c4ccccc4c4ccccc34)O)c3c2cccc3)O)cc1.c1ncc(c(c1)C)C.c1cc(c(cn1)C)C |
| Title of publication | Separation of lutidines by enclathration |
| Authors of publication | Samipillai, Marivel; Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 43 |
| Pages of publication | 8332 |
| a | 9.78 ± 0.002 Å |
| b | 11.388 ± 0.002 Å |
| c | 11.566 ± 0.002 Å |
| α | 115.12 ± 0.03° |
| β | 101.58 ± 0.03° |
| γ | 104.11 ± 0.03° |
| Cell volume | 1061.1 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222250.cif |
| 171061 | 2015-12-09 | cif/ Updating files of 7222248, 7222249, 7222250, 7222251, 7222252, 7222253, 7222254, 7222255 Original log message: Adding full bibliography for 7222248--7222255.cif. |
7222250.cif |
| 158204 | 2015-09-22 | cif/ Adding structures of 7222248, 7222249, 7222250, 7222251, 7222252, 7222253, 7222254, 7222255 via cif-deposit CGI script. |
7222250.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.