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Information card for entry 7203150
Preview
| Coordinates | 7203150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O |
|---|---|
| Calculated formula | C21 H21 N O |
| SMILES | N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)(C)C |
| Title of publication | Triarylcarbinol derivatives barter intermolecular interactions to accommodate substituents and create polymorphs |
| Authors of publication | Bacchi, Alessia; Bosetti, Elsa; Carcelli, Mauro; Pelagatti, Paolo; Pelizzi, Giancarlo; Rogolino, Dominga |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 233 |
| a | 10.5311 ± 0.0008 Å |
| b | 17.575 ± 0.001 Å |
| c | 18.449 ± 0.001 Å |
| α | 90° |
| β | 90.444 ± 0.002° |
| γ | 90° |
| Cell volume | 3414.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203150.cif |
| 180362 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31. |
7203150.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203150.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203150.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203150.cif |
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Users of the data should acknowledge the original authors of the
structural data.