Information card for entry 4326919

Structure parameters

• Formula: C80 H59.84 N4 O21.92 S2 Zn2
• Calculated formula: C80 H52 N4 O21.92 S2 Zn2
• Title of publication: Zinc Paddlewheel Dimers Containing a Strong π...π Stacking Supramolecular Synthon: Designed Single-Crystal to Single-Crystal Phase Changes and Gas/Solid Guest Exchange
• Authors of publication: Daniel L. Reger; Agota Debreczeni; Mark D. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11754 - 11764
• a: 28.6556 ± 0.0014 Å
• b: 18.2788 ± 0.0009 Å
• c: 13.6636 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7156.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No