Information card for entry 7218030

Structure parameters

• 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 ų
• 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
• Duplicate of: 7216463
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No