Information card for entry 7017169

Structure parameters

• Common name: ((±)-2,7,12-trimethoxy-3,8,13-tris(4-(3-pyridyl)benzoyl)- 10,15-dihydro-5H-tribenzo(a,d,g)cyclononane) diethylether N- methylpyrrolidone clathrate
• Chemical name: [(±)-2,7,12-trimethoxy-3,8,13-tris[4- (3-pyridyl)benzoyl]-10,15-dihydro-5H- tribenzo[a,d,g]cyclononane] diethylether N-methylpyrrolidone clathrate
• Formula: C74 H73 N5 O12
• Calculated formula: C74 H73 N5 O12
• SMILES: O(c1cc2Cc3c(Cc4c(Cc2cc1OC)cc(OC(=O)c1ccc(cc1)c1cccnc1)c(OC)c4)cc(OC(=O)c1ccc(cc1)c1cccnc1)c(OC)c3)C(=O)c1ccc(cc1)c1cccnc1.O=C1N(CCC1)C.O=C1N(CCC1)C.O(CC)CC
• Title of publication: New coordination polymers with extended arm cyclotriguaiacyclene ligands: 1D chains, and interpenetrating or polycatenating 2D (4(2).6(2))(4.6(2))(2) networks.
• Authors of publication: Little, Marc A.; Ronson, Tanya K.; Hardie, Michaele J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12217 - 12227
• a: 29.169 ± 0.003 Å
• b: 16.846 ± 0.0016 Å
• c: 32.562 ± 0.004 Å
• α: 90°
• β: 114.432 ± 0.004°
• γ: 90°
• Cell volume: 14568 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2729
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No