Information card for entry 4330602

Structure parameters

• Chemical name: bis{2,7,12-trimethoxy-3,8,13-tris(4-N-oxide -pyridyloxy)-10,15-dihydro-5H-tribenzo[a,d,g] cyclononatriene}copper(II) monoaquotetra(N-methylpyrrolidone)copper(II) tetrafluoroborate N-methylpyrrolidone clathrate hydrate
• Formula: C144 H180 B4 Cu2 F16 N18 O39
• Calculated formula: C144 H174 B3 Cu2 F12 N18 O39
• Title of publication: Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
• Authors of publication: James J. Henkelis; Sarah A. Barnett; Lindsay P. Harding; Michaele J. Hardie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10657 - 10674
• a: 18.1713 ± 0.0019 Å
• b: 21.487 ± 0.002 Å
• c: 24.177 ± 0.002 Å
• α: 84.788 ± 0.004°
• β: 80.734 ± 0.004°
• γ: 80.361 ± 0.004°
• Cell volume: 9165.3 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2263
• Residual factor for significantly intense reflections: 0.1643
• Weighted residual factors for significantly intense reflections: 0.4513
• Weighted residual factors for all reflections included in the refinement: 0.4894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No