Information card for entry 1516044

Structure parameters

• Formula: C117 H122 N4 O2 Zn
• Calculated formula: C117 H122 N4 O2 Zn
• SMILES: [n]12[Zn]34(n5c6c7c1ccc2=C(c1n4c(C(=c2[n]3c(C(=c5cc6c3c4c7cc5c6c7c8c(c46)c(c4c(cccc4)c8ccc7c4ccccc54)c3)c3cc(C(C)(C)C)cc(c3)C(C)(C)C)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(C(C)(C)C)c1)C(C)(C)C)[OH]C(C)C.OC(C)C.c1cc(ccc1)C.c1cc(ccc1)C.c1c(C)cccc1
• Title of publication: meso-β Dibenzo[a,g]corannulene-Fused Porphyrins.
• Authors of publication: Ota, Kensuke; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2974 - 2977
• a: 14.274 ± 0.002 Å
• b: 16.988 ± 0.002 Å
• c: 21.032 ± 0.0017 Å
• α: 67.91 ± 0.011°
• β: 80.65 ± 0.02°
• γ: 86.6 ± 0.02°
• Cell volume: 4662.8 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No