Information card for entry 1529309

Structure parameters

• Chemical name: beta-to-beta Pt(II)-bridged Zn(II) diporphyrin
• Formula: C111 H123 Cl9 N8 O4 Pt Zn2
• Calculated formula: C111 H123 Cl9 N8 O4 Pt Zn2
• SMILES: [Pt]123(c4cc5n6[Zn]78([OH]C)[n]9c(=Cc46)ccc9C(=c4n7c(=Cc6[n]8c(=C5c5cc(cc(c5)C(C)(C)C)C(C)(C)C)cc6)cc4)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)([CH]4=[CH]1CC[CH]2=[CH]3CC4)c1cc2=C(c3[n]4[Zn]56([OH]C)n2c1=Cc1[n]5c(=C(c2n6c(cc2)C=c4cc3)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.OC.OC
• Title of publication: Singly and doubly β-to-β platinum-bridged porphyrin dimers and their reductive eliminations
• Authors of publication: Jiang, Hua-Wei; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6102
• a: 14.8426 ± 0.0003 Å
• b: 20.11 ± 0.0004 Å
• c: 21.2677 ± 0.0004 Å
• α: 63.3696 ± 0.0007°
• β: 78.2695 ± 0.0007°
• γ: 71.6398 ± 0.0007°
• Cell volume: 5371.33 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No