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Information card for entry 7222248
Preview
| Coordinates | 7222248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1,4-bis(2?-bis(2?-(9-Hyrdoxy-9-fluorenyl)ethynyl)benzene).2(2,3-Luditine) |
|---|---|
| Formula | C58 H44 N2 O2 |
| Calculated formula | C58 H44 N2 O2 |
| SMILES | c1cccc2c1C(C#Cc1c3ccccc3c(C#CC3(c4ccccc4c4ccccc34)O)c3ccccc13)(O)c1c2cccc1.c1(c(cccn1)C)C.c1(c(cccn1)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 | 11.8675 ± 0.0004 Å |
| b | 15.6072 ± 0.0004 Å |
| c | 12.2828 ± 0.0004 Å |
| α | 90° |
| β | 112.86 ± 0.001° |
| γ | 90° |
| Cell volume | 2096.32 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
7222248.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. |
7222248.cif |
| 158204 | 2015-09-22 | cif/ Adding structures of 7222248, 7222249, 7222250, 7222251, 7222252, 7222253, 7222254, 7222255 via cif-deposit CGI script. |
7222248.cif |
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Users of the data should acknowledge the original authors of the
structural data.