Information card for entry 7114192

Structure parameters

• Formula: C22 H20 Cu2 N6
• Calculated formula: C22 H20 Cu2 N6
• SMILES: [Cu]12[Cu]34([N](=Cc5n1ccc5)Cc1[n]3cccc1)[N](=Cc1n2ccc1)Cc1[n]4cccc1
• Title of publication: Synthesis and structure of an asymmetric copper(i) dimer with two-coordinate and four-coordinate copper(i) sitesElectronic supplementary information (ESI) available: synthesis, NMR, computational details. See http://www.rsc.org/suppdata/cc/b2/b208865g/
• Authors of publication: Liao, Yi; Novoa, Juan J.; Arif, Atta; Miller, Joel S.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 3008
• a: 8.84 ± 0.0001 Å
• b: 18.8747 ± 0.0003 Å
• c: 13.1348 ± 0.0002 Å
• α: 90°
• β: 109.432 ± 0.0008°
• γ: 90°
• Cell volume: 2066.73 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No