Information card for entry 7006241

Structure parameters

• Formula: C15 H14 Cu K N O6
• Calculated formula: C15 H14 Cu K N O6
• SMILES: [Cu]123Oc4ccc5c(cccc5)c4C[N]1(CC(=O)O2)CC(=O)O3.[K+].O
• Title of publication: Engineering coordination assemblies of dinuclear CuII complexes
• Authors of publication: Spina, Giuseppe La; Clérac, Rodolphe; Collins, Emily S.; McCabe, Thomas; Venkatesan, Munuswamy; Ichinose, Izumi; Schmitt, Wolfgang
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 5248
• a: 30.736 ± 0.002 Å
• b: 30.736 ± 0.002 Å
• c: 8.7792 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7182.6 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No