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Information card for entry 4508313
Preview
| Coordinates | 4508313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | IOBP54 |
|---|---|
| Formula | C55 H75 N3 O7 |
| Calculated formula | C55 H75 N3 O7 |
| SMILES | OC(C)C.CC(c1cc2c3OCC(=O)NCCNC(=O)COc4c(cc(cc4Cc4cc(cc(Cc3c1)c4O)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O)C2)C(C)(C)C)(C)C.CC#N |
| Title of publication | Generating Flexibility in Inclusion Compounds that Possess Solvent-Accessible Voids: An Alternative Route to Control Pore Size in Three-Dimensional Nanoporous Molecular Crystals |
| Authors of publication | Oueslati, Issam; Paixão, José A.; Rodrigues, Vítor H.; Suwinska, Kinga; Lesniewska, Barbara; Shkurenko, Aleksander; Eusébio, M. Ermelinda S.; Vicens, Jacques; Maria, Teresa M. R.; Ramalho, Amílcar L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4512 |
| a | 36.004 ± 0.001 Å |
| b | 12.039 ± 0.0005 Å |
| c | 26.561 ± 0.001 Å |
| α | 90° |
| β | 115.979 ± 0.002° |
| γ | 90° |
| Cell volume | 10349.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.203 |
| Residual factor for significantly intense reflections | 0.118 |
| Weighted residual factors for significantly intense reflections | 0.273 |
| Weighted residual factors for all reflections included in the refinement | 0.312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179619 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83. |
4508313.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4508313.cif |
| 88997 | 2013-10-09 | cif/ Adding structures of 4508313 via cif-deposit CGI script. |
4508313.cif |
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Users of the data should acknowledge the original authors of the
structural data.