Information card for entry 4129086

Structure parameters

• Formula: C192 H124 N8 Ni2
• Calculated formula: C192 H124 N8 Ni2
• SMILES: [Ni]123[n]4c5ccc4=C(c4cc(cc(C(C)(C)C)c4)C(C)(C)C)c4n1c(C1=c6[n]2c(cc6)C(=c2n3c(=C5c3ccc(c5ccc(c6ccc(C7=c8n9[Ni]%10%11n%12c(C(=c%13[n]%10c(C(=c9cc8)c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc%13)c8ccc(c9ccc(cc9)c9ccc1cc9)cc8)ccc%12C(=c1[n]%11c7cc1)c1cc(cc(C(C)(C)C)c1)C(C)(C)C)cc6)cc5)cc3)cc2)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)cc4.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%11c%11c%10c%10c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c1c1c(c%21%24)c%21c(c41)c1c4c(c%20%21)c%19c%16c%16c%10c9c7c(c4%16)c51)c(c%14c%23c%15c(c%18%22)c%11%17)c2c%13c(c8%12)c36
• Title of publication: Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops.
• Authors of publication: Xu, Youzhi; Gsänger, Sebastian; Minameyer, Martin B.; Imaz, Inhar; Maspoch, Daniel; Shyshov, Oleksandr; Schwer, Fabian; Ribas, Xavi; Drewello, Thomas; Meyer, Bernd; von Delius, Max
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 46
• Pages of publication: 18500 - 18507
• a: 15.83 ± 0.005 Å
• b: 34.13 ± 0.005 Å
• c: 30.67 ± 0.005 Å
• α: 90°
• β: 90.14 ± 0.08°
• γ: 90°
• Cell volume: 16570 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1915
• Residual factor for significantly intense reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.4829
• Weighted residual factors for all reflections included in the refinement: 0.5189
• Goodness-of-fit parameter for all reflections included in the refinement: 2.346
• Diffraction radiation wavelength: 0.72656 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No