Information card for entry 7112908

Structure parameters

• Formula: C90 H58 F30 N6 O4 Zn2
• Calculated formula: C90 H58 F30 N6 O12 Zn2
• SMILES: Fc1c(F)c(F)c(F)c(c1C1=c2ccc3=C(c4[n]5[Zn]6([OH2])(n23)[n]2c1ccc2=C(c1cc2=C(c3ccc7C(=c8ccc9[n]8[Zn](n37)([n]2c1O6)(Oc5c(=C9c1c(c(c(c(c1F)F)F)F)F)c4)[OH2])c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)F.O1CCCC1.O.C1CCOC1.C1CCCO1.O1CCCC1.O1CCCC1.O1CCCC1.O
• Title of publication: Water-soluble doubly N-confused hexaphyrin: a near-IR fluorescent Zn(II) ion sensor in water.
• Authors of publication: Ikawa, Yoshiya; Takeda, Mari; Suzuki, Masaaki; Osuka, Atsuhiro; Furuta, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 31
• Pages of publication: 5689 - 5691
• a: 20.43 ± 0.03 Å
• b: 8.939 ± 0.011 Å
• c: 25.15 ± 0.03 Å
• α: 90°
• β: 97.89 ± 0.06°
• γ: 90°
• Cell volume: 4550 ± 10 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No