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Information card for entry 4504820
Preview
| Coordinates | 4504820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H6 F N |
|---|---|
| Calculated formula | C6 H6 F N |
| SMILES | Fc1ccc(cc1)N |
| Title of publication | In Situ Cryo-Crystallization of Fluorinated Amines: A Comparative Study of Cooperative Intermolecular Interactions Involving Ordered and Disordered Fluorine |
| Authors of publication | Chopra, Deepak; Thiruvenkatam, Vijay; Row, Tayur. N. Guru |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 843 |
| a | 10.755 ± 0.007 Å |
| b | 5.419 ± 0.004 Å |
| c | 9.046 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 527.2 ± 0.6 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504820.cif |
| 201982 | 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. |
4504820.cif |
| 179583 | 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 4/50/48. |
4504820.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504820.cif |
| 47558 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504819, 4504820 via cif-deposit CGI script. |
4504820.cif |
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Users of the data should acknowledge the original authors of the
structural data.