Information card for entry 4311500

Structure parameters

• Formula: C17 H26 Cl Cu N5 O7
• Calculated formula: C17 H26 Cl Cu N5 O7
• SMILES: [Cu]123N4CC[N]51CCC(=O)NCC[N]2(CCC4=O)Cc1[n]3c(ccc1)C5.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Synthesis, Characterization, and X-ray Crystal Structures of Cyclam Derivatives. 5. Copper(II) Binding Studies of a Pyridine-Strapped 5,12-Dioxocyclam-Based Macrobicycle1
• Authors of publication: Michel Meyer; Laurent Frémond; Enrique Espinosa; Roger Guilard; Zhongping Ou; Karl M. Kadish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5572 - 5587
• a: 8.015 ± 0.0003 Å
• b: 13.612 ± 0.0005 Å
• c: 18.662 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.03 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No