Information card for entry 7107709

Structure parameters

• Common name: TRISPHAT
• Formula: C120 H50 Cl48 N10 O24 P4
• Calculated formula: C120 H50 Cl48 N10 O24 P4
• SMILES: c12ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](C2)cc1.N#CC.N#CC.O1P23(Oc4c1c(c(c(c4Cl)Cl)Cl)Cl)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl.O1P23(Oc4c1c(c(c(c4Cl)Cl)Cl)Cl)(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)Oc1c(Cl)c(c(c(c1O3)Cl)Cl)Cl.CC#N.N#CC.N#CC.N#CC.O1P23(Oc4c1c(c(c(c4Cl)Cl)Cl)Cl)(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl.O1P23(Oc4c1c(c(c(c4Cl)Cl)Cl)Cl)(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl
• Title of publication: Anion effects on the cyclobis(paraquat-p-phenylene) host
• Authors of publication: Sissel S. Andersen; Morten Jensen; Anne Sorensen; Eigo Miyazaki; Kazuo Takimiya; Bo W. Laursen; Amar H. Flood; Jan O. Jeppesen
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5157
• a: 14.821 ± 0.004 Å
• b: 15.65 ± 0.005 Å
• c: 17.686 ± 0.005 Å
• α: 74.787 ± 0.004°
• β: 87.859 ± 0.004°
• γ: 66.476 ± 0.004°
• Cell volume: 3619 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No