Information card for entry 4330598

Structure parameters

• Chemical name: (\±)-2,7,12-Trimethoxy-3,8,13-tris(2-N-oxide-pyridylmethoxy)- 10,15-dihydro-5H- tribenzo[a,d,g]cyclononatriene hydrate
• Formula: C42 H43 N3 O11
• Calculated formula: C42 H39 N3 O11
• SMILES: O(Cc1n(=O)cccc1)c1c(OC)cc2Cc3cc(OCc4n(=O)cccc4)c(OC)cc3Cc3cc(OCc4n(=O)cccc4)c(OC)cc3Cc2c1.O.O
• 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: 4.5584 ± 0.0006 Å
• b: 16.3294 ± 0.0018 Å
• c: 24.986 ± 0.003 Å
• α: 99.66 ± 0.004°
• β: 92.27 ± 0.004°
• γ: 92.77 ± 0.004°
• Cell volume: 1829.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No