Information card for entry 7218032

Structure parameters

• Formula: C12 H8 N4 O2 S Zn
• Calculated formula: C12 H8 N4 O2 S Zn
• 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: 14.545 ± 0.003 Å
• b: 14.834 ± 0.003 Å
• c: 12.805 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2762.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216465
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No