Information card for entry 7216466

Structure parameters

• Formula: C22 H20 Fe N6 O2 S4
• Calculated formula: C22 H20 Fe N6 O2 S4
• 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: 17.001 ± 0.006 Å
• b: 10.288 ± 0.004 Å
• c: 16.629 ± 0.006 Å
• α: 90°
• β: 118.53 ± 0.04°
• γ: 90°
• Cell volume: 2555.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2429
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.625
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No