Information card for entry 7218031

Structure parameters

• Formula: C42 H32 Mn N10 S6
• Calculated formula: C42 H32 Mn N10 S6
• 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: 9.694 ± 0.003 Å
• b: 11.143 ± 0.004 Å
• c: 11.326 ± 0.003 Å
• α: 87.71 ± 0.04°
• β: 76.9 ± 0.03°
• γ: 67.65 ± 0.04°
• Cell volume: 1100.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216464
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No