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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 |
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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 |
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