Information card for entry 1516046

Structure parameters

• Formula: C96 H98 N4 O2 Zn
• Calculated formula: C96 H98 N4 O2 Zn
• SMILES: c12=C(c3[n]4c(=C(c5n6c(C(=c7ccc8C(=c(cc1)n2[Zn]46([n]78)OC(C)C)c1cc2c4c6c1ccc1c6c6c(ccc(c46)c4c2cccc4)c2c1cccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.CC(C)O
• 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: 9.7687 ± 0.0011 Å
• b: 15.6035 ± 0.0015 Å
• c: 26.497 ± 0.002 Å
• α: 75.421 ± 0.009°
• β: 83.382 ± 0.012°
• γ: 87.1181 ± 0.001°
• Cell volume: 3881.8 ± 0.7 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: 0.0597
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No