Information card for entry 4330600

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} zinc(II) tetrafluoroborate N-methylpyrrolidone clathrate
• Formula: C84 H66 B F4 N6 O24 Zn
• Calculated formula: C84 H66 N6 O24 Zn
• 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: 17.44 ± 0.03 Å
• b: 17.54 ± 0.04 Å
• c: 18.13 ± 0.03 Å
• α: 100.28 ± 0.08°
• β: 101.91 ± 0.06°
• γ: 118.8 ± 0.06°
• Cell volume: 4499 ± 16 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: 0.126
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No