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Information card for entry 1513309
Preview
| Coordinates | 1513309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H34 N4 O2 S |
|---|---|
| Calculated formula | C41 H30 N4 O2 S |
| SMILES | s1c(ccc1c1nc(c(n1)c1ccccc1)c1ccccc1)c1nc(c(n1)c1ccccc1)c1ccccc1.O.O.c1(ccccc1)C |
| Title of publication | Preparation, Properties, and Reduction of Heteroaromatic Quinoids with 1,4-Diazacyclopentadien-2-ylidene Terminals |
| Authors of publication | Kozaki, Masatoshi; Isoyama, Asuka; Akita, Kogen; Okada, Keiji |
| Journal of publication | Organic Letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 115 - 118 |
| a | 38.544 ± 0.022 Å |
| b | 8.2161 ± 0.0039 Å |
| c | 26.46 ± 0.015 Å |
| α | 90° |
| β | 120.605 ± 0.009° |
| γ | 90° |
| Cell volume | 7212 ± 7 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1513309.cif |
| 99226 | 2014-01-30 | cif/ Adding structures of 1513309 via cif-deposit CGI script. |
1513309.cif |
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Users of the data should acknowledge the original authors of the
structural data.