Information card for entry 1516045

Structure parameters

• Formula: C96.89 H88.31 N4 O1.72 Zn
• Calculated formula: C96.888 H88.308 N4 O1.722 Zn
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=c9c(c(c1)c1c9c9ccc%10c%11c(c%12ccc%13c%14c(c1c1c%13c%12c%10c91)cccc%14)cccc%11)[n]2[Zn](n78)([n]56)(n34)[O]1CCCC1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.O1CCCC1
• 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: 9.353 ± 0.004 Å
• b: 21.838 ± 0.013 Å
• c: 38.554 ± 0.018 Å
• α: 103.231 ± 0.016°
• β: 90.09 ± 0.02°
• γ: 102.288 ± 0.005°
• Cell volume: 7480 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2541
• Weighted residual factors for all reflections included in the refinement: 0.2771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No