Information card for entry 4328019

Structure parameters

• Formula: C60 H44 Cl4 Cu2 N4 O18
• Calculated formula: C60 H44 Cl4 Cu2 N4 O18
• SMILES: C1(=O)c2c3c(C(=O)N1CC1=[O][Cu]456([O]=C(O[Cu]6(O1)([O]=C(O4)CN1C(=O)c4c6c(C1=O)cccc6ccc4)([O]=C(O5)CN1C(=O)c4c5c(C1=O)cccc5ccc4)[OH]C)CN1C(=O)c4c5c(C1=O)cccc5ccc4)[OH]C)cccc3ccc2.C(Cl)Cl.C(Cl)Cl
• Title of publication: Copper(II) Carboxylate Dimers Prepared from Ligands Designed to Form a Robust π...π Stacking Synthon: Supramolecular Structures and Molecular Properties
• Authors of publication: Daniel L. Reger; Agota Debreczeni; Mark D. Smith; Julia Jezierska; Andrew Ozarowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1068 - 1083
• a: 7.5527 ± 0.0004 Å
• b: 19.5974 ± 0.0011 Å
• c: 18.7062 ± 0.001 Å
• α: 90°
• β: 97.212 ± 0.001°
• γ: 90°
• Cell volume: 2746.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No