Information card for entry 4301756

Structure parameters

• Formula: C27 H39 F6 N4 O6.5 P
• Calculated formula: C27 H37 F6 N4 O6.5 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O1CCOc2c(C[NH2+]CCN(CC[NH2+]Cc3c1cccc3)c1ccccc1)cccc2.N(=O)(=O)[O-].O.CO
• Title of publication: Copper(II) Interaction with Mono-, Bis- and Tris-Ring N3O2 Macrocycles: Synthetic, X-ray, Competitive Membrane Transport, and Hypochromic Shift Studies
• Authors of publication: Joobeom Seo; Sunhong Park; Shim Sung Lee; Marina Fainerman-Melnikova; Leonard F. Lindoy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2770 - 2779
• a: 14.7378 ± 0.0008 Å
• b: 18.4875 ± 0.001 Å
• c: 23.8503 ± 0.0013 Å
• α: 90°
• β: 100.278 ± 0.001°
• γ: 90°
• Cell volume: 6394.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.308
• Weighted residual factors for all reflections included in the refinement: 0.3422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No