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Information card for entry 4509848
Preview
| Coordinates | 4509848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H26 N2 O S |
|---|---|
| Calculated formula | C33 H26 N2 O S |
| SMILES | c1cccc2c3ccccc3n(c12)c1ccc2c3ccc(cc3n(c2c1)CCCC)c1ccc(C=O)s1 |
| Title of publication | Organic Dyes Containing Carbazole as Donor and π-Linker: Optical, Electrochemical, and Photovoltaic Properties. |
| Authors of publication | Venkateswararao, A.; Thomas, K. R. Justin; Lee, Chuan-Pei; Li, Chun-Ting; Ho, Kuo-Chuan |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2014 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2528 - 2539 |
| a | 16.9193 ± 0.0008 Å |
| b | 10.2687 ± 0.0005 Å |
| c | 14.6199 ± 0.0006 Å |
| α | 90° |
| β | 90.055 ± 0.002° |
| γ | 90° |
| Cell volume | 2540 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4509848.cif |
| 179634 | 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 4/50/98. |
4509848.cif |
| 104080 | 2014-03-10 | cif/ Adding structures of 4509848 via cif-deposit CGI script. |
4509848.cif |
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Users of the data should acknowledge the original authors of the
structural data.