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Information card for entry 1501680
Preview
| Coordinates | 1501680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H46 N4 O4 S4 |
|---|---|
| Calculated formula | C50 H46 N4 O4 S4 |
| SMILES | COC(=O)CCc1c2=Cc3[nH]c(c(c3CC)CC)C=c3nc(C=c4[nH]c(=Cc(c1C)n2)c(c1ccc(s1)c1cccs1)c4c1ccc(s1)c1cccs1)c(c3CCC(=O)OC)C |
| Title of publication | A Method for Rapid Screening of Photosensitizers by Scanning Electrochemical Microscopy (SECM) and the Synthesis and Testing of a Porphyrin Sensitizer |
| Authors of publication | Zhang, Fen; Roznyatovskiy, Vladimir; Fan, Fu-Ren F.; Lynch, Vincent; Sessler, Jonathan L.; Bard, Allen J. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 5 |
| Pages of publication | 2592 |
| a | 17.756 ± 0.001 Å |
| b | 21.9782 ± 0.0012 Å |
| c | 11.5593 ± 0.0007 Å |
| α | 90° |
| β | 100.667 ± 0.004° |
| γ | 90° |
| Cell volume | 4433 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.142 |
| Residual factor for significantly intense reflections | 0.1037 |
| Weighted residual factors for significantly intense reflections | 0.2969 |
| Weighted residual factors for all reflections included in the refinement | 0.3177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.192 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501680.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501680.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501680.cif |
| 35032 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501680 via cif-deposit CGI script. |
1501680.cif |
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Users of the data should acknowledge the original authors of the
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