Information card for entry 4332936

Structure parameters

• Formula: C14 H50 Cu2 N6 O16
• Calculated formula: C14 H30 Cu2 N6 O16
• SMILES: C1C[NH]2CC[NH]3[Cu]452[NH]1CC[NH]1CC[NH]2CC[NH](CC3)[Cu]12([O]5C(=O)[O-])[O]4C(=O)[O-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Cu2{[18]ane-N6} Complexes: Structures, Magnetism, and Phosphate Monoester Binding
• Authors of publication: Barker, Julia E.; Liu, Yu; Yee, Gordon T.; Chen, Wei-Zhong; Wang, Guangbin; Rivera, Vilma M.; Ren, Tong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7973 - 7980
• a: 10.247 ± 0.001 Å
• b: 7.3761 ± 0.0007 Å
• c: 19.0313 ± 0.0019 Å
• α: 90°
• β: 96.425 ± 0.002°
• γ: 90°
• Cell volume: 1429.4 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No