Information card for entry 1529308

Structure parameters

• Chemical name: beta-to-beta Pt(II)-bridged diporphyrin
• Formula: C106 H120 Cl6 N8 Pt
• Calculated formula: C106 H120 Cl6 N8 Pt
• SMILES: [Pt]123(c4cc5nc4=Cc4[nH]c(C(=c6nc(C=c7[nH]c(=C5c5cc(cc(c5)C(C)(C)C)C(C)(C)C)cc7)cc6)c5cc(cc(c5)[C])C(C)(C)C)cc4)([CH]4CC[CH]1=[CH]3CC[CH]2=4)c1cc2=C(c3[nH]c(cc3)C=c3nc(cc3)C(=c3[nH]c(=Cc1n2)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 20.8774 ± 0.0006 Å
• b: 15.8099 ± 0.0005 Å
• c: 30.488 ± 0.0009 Å
• α: 90°
• β: 99.1261 ± 0.0018°
• γ: 90°
• Cell volume: 9935.8 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No