Information card for entry 2013062

Structure parameters

• Common name: Copper(II) Lariat-PreH
• Formula: C34 H52 Cl2 Cu2 N10 O14
• Calculated formula: C34 H52 Cl2 Cu2 N10 O14
• SMILES: [Cu]123([OH2])([N](O)=C(C(=[N]1CC(CN2C(=C([N]3=O)C)C)Cc1ncccc1)C)C)O[N]1[Cu]23([OH2])[N](O)=C(C(=[N]2CC(C[N]3=C(C=1C)C)Cc1ncccc1)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A lariat-functionalized copper(II) diimine‒dioxime complex
• Authors of publication: Salma Kiani; Richard J. Staples; .; Alan B. Packard; .
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m593 - m595
• a: 21.7323 ± 0.0015 Å
• b: 7.8564 ± 0.0005 Å
• c: 26.0263 ± 0.0018 Å
• α: 90°
• β: 90.605 ± 0.001°
• γ: 90°
• Cell volume: 4443.4 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes