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Information card for entry 4506778
Preview
| Coordinates | 4506778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H108 N8 O24 |
|---|---|
| Calculated formula | C66 H108 N8 O24 |
| SMILES | [NH2+](Cc1c(O)c2cc(c1O)C(c1cc(C(c3cc(C(c4cc(C2CC)c(O)c(c4O)C[NH2+]C2CCCCC2)CC)c(O)c(c3O)C[NH2+]C2CCCCC2)CC)c(O)c(c1O)C[NH2+]C1CCCCC1)CC)C1CCCCC1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.O.O |
| Title of publication | Binding Modes of Nonspherical Anions toN-Alkylammonium Resorcinarenes in the Solid State |
| Authors of publication | Beyeh, N. Kodiah; Cetina, Mario; Rissanen, Kari |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 4919 |
| a | 19.0473 ± 0.0003 Å |
| b | 14.0303 ± 0.0002 Å |
| c | 26.9299 ± 0.0005 Å |
| α | 90° |
| β | 96.56 ± 0.001° |
| γ | 90° |
| Cell volume | 7149.6 ± 0.2 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1308 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1622 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179603 (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 4/50/67. |
4506778.cif |
| 171409 | 2015-12-10 | cif/4/50/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic and _chemical_melting_point tags with empty or malformed values from entries 4506776, 4506777, 4506778, 4506779. |
4506778.cif |
| 132084 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting of three or more '?' with a single '?'. |
4506778.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506778.cif |
| 71809 | 2013-01-21 | cif/ Adding structures of 4506778 via cif-deposit CGI script. |
4506778.cif |
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Users of the data should acknowledge the original authors of the
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