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Information card for entry 7052785
Preview
| Coordinates | 7052785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H26 Cl2 N2 S |
|---|---|
| Calculated formula | C42 H26 Cl2 N2 S |
| SMILES | S(c1c(c2ccccc2)nc2c(c1c1ccccc1)cc(Cl)cc2)c1c(c2ccccc2)nc2c(c1c1ccccc1)cc(Cl)cc2 |
| Title of publication | A green protocol for the synthesis of conformationally rigid sulfur linked bisquinolines by double Friedlander reaction in water |
| Authors of publication | Paul, Nidhin; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 2607 |
| a | 20.036 ± 0.003 Å |
| b | 8.2313 ± 0.0013 Å |
| c | 21.197 ± 0.005 Å |
| α | 90° |
| β | 115.113 ± 0.008° |
| γ | 90° |
| Cell volume | 3165.4 ± 1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052785.cif |
| 180081 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27. |
7052785.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052785.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052785.cif |
| 30109 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052784, 7052785, 7052786 via cif-deposit CGI script. |
7052785.cif |
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Users of the data should acknowledge the original authors of the
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