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Information card for entry 7216463
Preview
| Coordinates | 7216463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H38 Cl2 N8 O11 S4 Zn |
|---|---|
| Calculated formula | C40 H38 Cl2 N8 O11 S4 Zn |
| SMILES | c1(Sc2cc[n]([Zn]([n]3ccc(Sc4ccncc4)cc3)([n]3ccc(cc3)Sc3ccncc3)([n]3ccc(cc3)Sc3ccncc3)([OH2])[OH2])cc2)ccncc1.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O |
| Title of publication | DPDS‒DPS in situ transformation at room temperature via a 1,2-nucleophilic addition mechanism |
| Authors of publication | De la Pinta, Noelia; Caballero, Ana B.; Madariaga, Gotzon; Ezpeleta, José M.; Rodriguez-Dieguez, Antonio; Salas, Juan M.; Cortés, Roberto |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 36 |
| Pages of publication | 8322 |
| a | 16.529 ± 0.002 Å |
| b | 16.529 ± 0.002 Å |
| c | 16.604 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4536.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180495 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64. |
7216463.cif |
| 123408 | 2014-09-08 | cif/ Updating files of 7216463, 7216464, 7216465, 7216466 Original log message: Adding full bibliography for 7216463--7216466.cif. |
7216463.cif |
| 116137 | 2014-06-07 | cif/ Adding structures of 7216463, 7216464, 7216465, 7216466 via cif-deposit CGI script. |
7216463.cif |
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