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Information card for entry 4506756
Preview
| Coordinates | 4506756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C33 H27 N O3 S |
|---|---|
| Calculated formula | C33 H27 N O3 S |
| SMILES | S(=O)(=O)([O-])c1cc2cc3ccccc3cc2cc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Diamondoid Porous Organic Salts toward Applicable Strategy for Construction of Versatile Porous Structures |
| Authors of publication | Yamamoto, Atsushi; Uehara, Shinji; Hamada, Tomoya; Miyata, Mikiji; Hisaki, Ichiro; Tohnai, Norimitsu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4600 |
| a | 26.173 Å |
| b | 31.957 ± 0.0001 Å |
| c | 32.739 ± 0.0001 Å |
| α | 90° |
| β | 111.62 ± 0.0001° |
| γ | 90° |
| Cell volume | 25456.8 ± 0.11 Å3 |
| Cell temperature | 93.1 K |
| Ambient diffraction temperature | 296.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.2682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506756.cif |
| 179603 | 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 4/50/67. |
4506756.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506756.cif |
| 88088 | 2013-09-02 | smi/4 Adding SMILES with fixed common simple chemical species in subdir 4 |
4506756.cif |
| 71801 | 2013-01-21 | cif/ Adding structures of 4506756 via cif-deposit CGI script. |
4506756.cif |
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Users of the data should acknowledge the original authors of the
structural data.