Information card for entry 7118959

Structure parameters

• Formula: C237 H201 Br8 Cl63 Fe6 N12 O12 P12 Pt4
• Calculated formula: C224 H188 Br8 Cl24 Fe6 N12 O12 P12 Pt4
• SMILES: [Pt](Br)([P](C(=O)N[c]12[cH]3[cH]4[cH]5[cH]61)(c1ccccc1)c1ccccc1)([P](C(=O)N[c]17[cH]8[cH]9[cH]%10[cH]1[Fe]789%101%11%12%13[cH]%14[c]%11([cH]%12[cH]%13[cH]%141)NC(=O)[P]([Pt](Br)([P](C(=O)N[c]71[cH]8[cH]([cH]9[cH]%101)[Fe]789%101%11%12%13[cH]%14[cH]%11[c]%12([cH]%13[cH]1%14)NC(=O)[P]([Pt](Br)([P](C(=O)N[c]17[Fe]89%10%11%12%13%14%15[cH]([cH]18)[cH]9[cH]7%10)(c1ccccc1)c1ccccc1)[P](C(=O)N[c]17[cH]8[cH]9[cH]%10[cH]1[Fe]23456789%10)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C(=O)N[c]12[cH]3[cH]4[cH]([cH]15)[Fe]234516789)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P](C(=O)N[c]23[cH]4[cH]([cH]5[cH]2%10)[Fe]2345%10%16%17%18[c]%10([cH]%16[cH]%18[cH]%17[cH]2%10)NC(=O)[P]([Pt](Br)([P](C(=O)N[c]2%11[cH]%12[cH]%13[cH]%14[cH]2%15)(c2ccccc2)c2ccccc2)[P](C(=O)N[c]26[cH]7[cH]8[cH]9[cH]12)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.[Br-].[Br-].[Br-].[Br-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(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: 21.4683 ± 0.0001 Å
• b: 23.594 ± 0.0001 Å
• c: 32.9537 ± 0.0008 Å
• α: 88.034 ± 0.003°
• β: 89.129 ± 0.003°
• γ: 65.458 ± 0.002°
• Cell volume: 15174.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No