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Information card for entry 4029133
Preview
| Coordinates | 4029133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H10 N4 S2 |
|---|---|
| Calculated formula | C18 H10 N4 S2 |
| SMILES | S(c1nc(C#N)c(nc1Sc1ccccc1)C#N)c1ccccc1 |
| Title of publication | Role of steric hindrance in the newman-kwart rearrangement and in the synthesis and photophysical properties of arylsulfanyl tetrapyrazinoporphyrazines. |
| Authors of publication | Novakova, Veronika; Miletin, Miroslav; Filandrová, Tereza; Lenčo, Juraj; R°užička, Aleš; Zimcik, Petr |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 2082 - 2093 |
| a | 11.346 ± 0.0006 Å |
| b | 12.6179 ± 0.0009 Å |
| c | 13.123 ± 0.0008 Å |
| α | 90° |
| β | 120.487 ± 0.004° |
| γ | 90° |
| Cell volume | 1618.98 ± 0.19 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029133.cif |
| 178470 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91. |
4029133.cif |
| 106724 | 2014-03-15 | cif/ Adding structures of 4029133 via cif-deposit CGI script. |
4029133.cif |
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Users of the data should acknowledge the original authors of the
structural data.