Information card for entry 4129085

Structure parameters

• Formula: C132 H124 N8 Ni2
• Calculated formula: C132 H124 N8 Ni2
• SMILES: c1c2c3ccc(cc3)C3=c4[n]5c(cc4)C(=c4n6c(=C(c7ccc(c8ccc(cc8)c8ccc(cc8)C8=c9n%10c(=C(c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)c%11[n]%12c(=C(c%13ccc(c(c1)cc2)cc%13)c1n2c(cc1)C(=c1[n](c8cc1)[Ni]%10%122)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc%11)cc9)cc7)c1[n]2[Ni]56n5c3ccc5C(=c2cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• 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: 15.45 ± 0.005 Å
• b: 17.79 ± 0.005 Å
• c: 18.18 ± 0.005 Å
• α: 115.78 ± 0.08°
• β: 93.59 ± 0.08°
• γ: 114.36 ± 0.08°
• Cell volume: 3917 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2121
• Residual factor for significantly intense reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.3729
• Weighted residual factors for all reflections included in the refinement: 0.4427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.70173 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No