Information card for entry 4330597

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 dimethylformamide clathrate
• Formula: C48 H53 N5 O11
• Calculated formula: C48 H53 N5 O11
• SMILES: O(c1cc2c(Cc3c(cc(OCc4n(=O)cccc4)c(OC)c3)Cc3c(C2)cc(OCc2n(=O)cccc2)c(OC)c3)cc1OCc1n(=O)cccc1)C.N(C=O)(C)C.O=CN(C)C
• 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: 9.2161 ± 0.0005 Å
• b: 11.1018 ± 0.0007 Å
• c: 22.88 ± 0.0015 Å
• α: 85.589 ± 0.004°
• β: 81.494 ± 0.003°
• γ: 75.676 ± 0.003°
• Cell volume: 2241.3 ± 0.2 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: 0.1312
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No