Information card for entry 4330606

Structure parameters

• Chemical name: tetra(N-methylpyrrolidone)bis{2,7,12-trimethoxy-3,8,13 -tris(2-N-oxide-pyridylmethoxy)-10,15-dihydro -5H-tribenzo[a,d,g]cyclononatriene}disilver(I) tetrafluoroborate N-methylpyrrolidone clathrate
• Formula: C114 H132 Ag2 B2 F8 N12 O24
• Calculated formula: C114 H132 Ag2 B2 F8 N12 O24
• SMILES: [B](F)(F)(F)[F-].C1c2cc(c3cc2Cc2cc(OC)c(OCc4n(=O)cccc4)cc2Cc2cc(OC)c(OCc4n(=[O][Ag]([O]=n5c(COc6c(cc7Cc8c(Cc9c(Cc7c6)cc(OC)c(OCc6n(=O)cccc6)c9)cc(OC)c(OCc6n(=[O][Ag]([O]=C7N(C)CCC7)([O]=C7N(CCC7)C)[O]=n7c(CO3)cccc7)cccc6)c8)OC)cccc5)([O]=C3N(CCC3)C)[O]=C3N(CCC3)C)cccc4)cc12)OC.N1(C(=O)CCC1)C.[B](F)(F)(F)[F-].N1(C(=O)CCC1)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: 22.0843 ± 0.0011 Å
• b: 12.7697 ± 0.0007 Å
• c: 21.5212 ± 0.0011 Å
• α: 90°
• β: 111.184 ± 0.002°
• γ: 90°
• Cell volume: 5659.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2703
• Weighted residual factors for all reflections included in the refinement: 0.3055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No