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Information card for entry 7117051
Preview
| Coordinates | 7117051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | bipyrroledialdhyde |
|---|---|
| Chemical name | 3,3',4,4'-tetrakis(methylthio)-[2,2'-bipyrrole]-5,5'-dialdehyde |
| Formula | C14 H16 N2 O2 S4 |
| Calculated formula | C14 H16 N2 O2 S4 |
| SMILES | S(c1c(c(C=O)[nH]c1c1c(c(c(C=O)[nH]1)SC)SC)SC)C |
| Title of publication | Beta-Octakis(methylthio)porphycenes: synthesis, characterisation and third order nonlinear optical studies |
| Authors of publication | Anup Rana; Sangsu Lee; Dongho Kim; Pradeepta K. Panda |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 7705 |
| a | 4.918 ± 0.00019 Å |
| b | 8.5807 ± 0.0004 Å |
| c | 19.8851 ± 0.0008 Å |
| α | 90° |
| β | 97.072 ± 0.004° |
| γ | 90° |
| Cell volume | 832.76 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117051.cif |
| 180284 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70. |
7117051.cif |
| 135342 | 2015-04-23 | cif/ Adding structures of 7117050, 7117051 via cif-deposit CGI script. |
7117051.cif |
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Users of the data should acknowledge the original authors of the
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