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Information card for entry 7203691
Preview
| Coordinates | 7203691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine |
|---|---|
| Chemical name | 2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine |
| Formula | C24 H21 F3 N6 |
| Calculated formula | C24 H21 F3 N6 |
| SMILES | n1c(nc(nc1NCc1ccc(F)cc1)NCc1ccc(F)cc1)NCc1ccc(F)cc1 |
| Title of publication | First hyperpolarizability of some nonconjugated donor?acceptor 3D molecules: noncentrosymmetric crystal through conformational flexibility |
| Authors of publication | Srinivas, K.; Sitha, Sanyasi; Rao, V. Jayathirtha; Bhanuprakash, K.; Ravikumar, K.; Anthony, S. Philip; Radhakrishnan, T. P. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2005 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 965 |
| a | 12.0367 ± 0.0011 Å |
| b | 20.9059 ± 0.0018 Å |
| c | 8.6999 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2189.2 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203691.cif |
| 180367 | 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 7/20/36. |
7203691.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203691.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203691.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7203691.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203691.cif |
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Users of the data should acknowledge the original authors of the
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