Information card for entry 4326922

Structure parameters

• Formula: C82 H56 Cl4 N4 O18 S2 Zn2
• Calculated formula: C82 H56 Cl4 N4 O18 S2 Zn2
• SMILES: C1(=O)c2c3c(C(=O)N1c1ccc(cc1)C1=[O][Zn]45(OC(=[O][Zn](O1)([O]=C(O4)c1ccc(N4C(=O)c6c7c(C4=O)cccc7ccc6)cc1)(OC(=[O]5)c1ccc(N4C(=O)c5c6c(C4=O)cccc6ccc5)cc1)[O]=S(C)C)c1ccc(N4C(=O)c5c6c(C4=O)cccc6ccc5)cc1)[O]=S(C)C)cccc3ccc2.C(Cl)Cl.C(Cl)Cl
• 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: 16.8397 ± 0.0016 Å
• b: 13.9012 ± 0.0014 Å
• c: 16.8551 ± 0.0016 Å
• α: 90°
• β: 113.631 ± 0.002°
• γ: 90°
• Cell volume: 3614.8 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No