Information card for entry 4330596

Structure parameters

• Chemical name: (\±)-2,7,12-trimethoxy-3,8,13-tris(3-N-oxide-pyridyloxy)- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene N-methylpyrrolidone clathrate
• Formula: C52 H51 N5 O14
• Calculated formula: C52 H51 N5 O14
• 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: 13.1282 ± 0.0013 Å
• b: 14.059 ± 0.0015 Å
• c: 15.006 ± 0.0013 Å
• α: 116.818 ± 0.006°
• β: 92.776 ± 0.006°
• γ: 95.507 ± 0.007°
• Cell volume: 2447.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1866
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.309
• Weighted residual factors for all reflections included in the refinement: 0.3754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No