Information card for entry 7118958

Structure parameters

• Formula: C224 H188 Cl32 Fe6 N12 O12 P12 Pt4
• Calculated formula: C224 H188 Cl32 Fe6 N12 O12 P12 Pt4
• SMILES: [Pt]12(Cl)[P](C(=O)N[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]8[cH]9[cH]%10[cH]%113)NC(=O)[P]([Pt]3(Cl)[P](C(=O)N[c]45[cH]6[Fe]789%10%11%124([cH]6[cH]7[cH]58)[c]4([cH]%12[cH]%11[cH]%10[cH]94)NC(=O)[P]([Pt](Cl)([P](C(=O)N[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]7[cH]68)[c]4([cH]%12[cH]%11[cH]%10[cH]94)NC(=O)[P]([Pt](Cl)([P](C(=O)N[c]45[Fe]6789%10%11%12([c]%13([cH]9[cH]8[cH]7[cH]6%13)NC(=O)[P]3(c3ccccc3)c3ccccc3)[cH]4[cH]%10[cH]%11[cH]5%12)(c3ccccc3)c3ccccc3)[P](C(=O)N[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]%11[cH]%10[cH]9[cH]83)NC(=O)[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P](C(=O)N[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[c]2([cH]7[cH]8[cH]9[cH]%102)NC(=O)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Tetrahedral cage complex with planar vertices: selective synthesis of Pt4L6 cage complexes involving hydrogen bonds driven by halide binding
• Authors of publication: Masaki Ito; Masato Iseki; Masumi Itazaki; Hiroshi Nakazawa
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7205
• a: 21.3085 ± 0.0007 Å
• b: 22.6838 ± 0.0007 Å
• c: 31.6313 ± 0.0006 Å
• α: 90.2849 ± 0.001°
• β: 90.4102 ± 0.0006°
• γ: 117.182 ± 0.0013°
• Cell volume: 13599.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No