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Information card for entry 4511536
Preview
| Coordinates | 4511536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 Br3 N2 S Sn |
|---|---|
| Calculated formula | C12 H9 Br3 N2 S Sn |
| SMILES | [Sn]12(Br)(Br)(Br)Sc3c([N]2=Cc2[n]1cccc2)cccc3 |
| Title of publication | Subtle C‒H···Hal (Hal = Cl, Br) Bonding as Predominant Synthon in the Assembly of Supramolecular Architectures Based on Luminescent Tin(IV) Complexes. Crystallography, Hirshfeld Surfaces, DFT Calculations, and Fluorescence |
| Authors of publication | Guzmán-Percástegui, Edmundo; Alvarado-Rodríguez, José G.; Cruz-Borbolla, Julián; Andrade-López, Noemí; Vázquez-García, Rosa A.; Nava-Galindo, Rigo N.; Pandiyan, Thangarasu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 3742 |
| a | 12.5299 ± 0.0008 Å |
| b | 12.7797 ± 0.0007 Å |
| c | 19.9032 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3187.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1358 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179662 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511536.cif |
| 122831 | 2014-09-06 | cif/ Updating files of 4511532, 4511533, 4511534, 4511535, 4511536, 4511537 Original log message: Adding full bibliography for 4511532--4511537.cif. |
4511536.cif |
| 118843 | 2014-07-02 | cif/ Adding structures of 4511532, 4511533, 4511534, 4511535, 4511536, 4511537 via cif-deposit CGI script. |
4511536.cif |
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Users of the data should acknowledge the original authors of the
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