Information card for entry 4311501

Structure parameters

• Formula: C17 H31 Cu N5 O6
• Calculated formula: C17 H31 Cu N5 O6
• 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: 20.021 ± 0.0008 Å
• b: 12.156 ± 0.0005 Å
• c: 16.521 ± 0.0006 Å
• α: 90°
• β: 91.303 ± 0.002°
• γ: 90°
• Cell volume: 4019.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No