Information card for entry 4303191

Structure parameters

• Formula: C76 H62 Cl4 Cu2 N6 O16
• Calculated formula: C76 H62 Cl4 Cu2 N6 O16
• SMILES: C1(=O)N(C(=O)c2cccc3c2c1ccc3)CCCC1=[O][Cu]234([n]5ccccc5)[O]=C(O[Cu]4(O1)([n]1ccccc1)([O]=C(O2)CCCN1C(=O)c2c4c(C1=O)cccc4ccc2)[O]=C(O3)CCCN1C(=O)c2c3c(C1=O)cccc3ccc2)CCCN1C(=O)c2c3c(C1=O)cccc3ccc2.C(Cl)Cl.C(Cl)Cl
• Title of publication: Highly Organized Structures and Unusual Magnetic Properties of Paddlewheel Copper(II) Carboxylate Dimers Containing the π-π Stacking, 1,8-Naphthalimide Synthon
• Authors of publication: Daniel L. Reger; Agota Debreczeni; Bryn Reinecke; Vitaly Rassolov; Mark D. Smith; Radu F. Semeniuc
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8911 - 8924
• a: 10.3864 ± 0.0004 Å
• b: 12.7283 ± 0.0005 Å
• c: 14.2234 ± 0.0006 Å
• α: 105.633 ± 0.001°
• β: 93.826 ± 0.001°
• γ: 108.828 ± 0.001°
• Cell volume: 1689.36 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No