Information card for entry 4328018

Structure parameters

• Formula: C62 H48 Cu2 N4 O18
• Calculated formula: C62 H48 Cu2 N4 O18
• SMILES: C1(=O)c2cccc3c2c(C(=O)N1CCC1=[O][Cu]245([O]=C(O[Cu]5(O1)([O]=C(O2)CCN1C(=O)c2c5c(C1=O)cccc5ccc2)([O]=C(O4)CCN1C(=O)c2c4c(C1=O)cccc4ccc2)[OH]C)CCN1C(=O)c2c4c(C1=O)cccc4ccc2)[OH]C)ccc3
• 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: 7.4244 ± 0.0004 Å
• b: 22.7983 ± 0.0011 Å
• c: 16.0071 ± 0.0008 Å
• α: 90°
• β: 100.108 ± 0.001°
• γ: 90°
• Cell volume: 2667.4 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No