Information card for entry 4334643

Structure parameters

• Formula: C52 H78 Cu2 N8 O17
• Calculated formula: C52 H78 Cu2 N8 O17
• Title of publication: Remarkable Inertness of Copper(II) Chelates of Cyclen-Based Macrobicycles with Two trans-N-Acetate Arms
• Authors of publication: Catarina V. Esteves; Pedro Lamosa; Rita Delgado; Judite Costa; Pauline Désogère; Yoann Rousselin; Christine Goze; Franck Denat
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5138 - 5153
• a: 9.6023 ± 0.0004 Å
• b: 16.4735 ± 0.0006 Å
• c: 33.8442 ± 0.0014 Å
• α: 90°
• β: 94.425 ± 0.002°
• γ: 90°
• Cell volume: 5337.6 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 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: 0.0789
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes