Information card for entry 4123220

Structure parameters

• Formula: C224 H196 N22 Ni4
• Calculated formula: C224 H196 N22 Ni4
• SMILES: c1c2C(=c3ccc4=C(c5c6c(c7=C(c8ccc9C(=c(c1)[n]2[Ni](n34)([n]57)n89)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)nc1c(n6)c2C(=c3ccc4=C(c5c6c(c7=C(c8ccc9C(=c1[n]2[Ni](n34)([n]57)n89)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)nc1c(n6)c2C(=c3ccc4=C(c5c6c(c7=C(c8ccc9C(=c1[n]2[Ni](n34)([n]57)n89)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)nc1c(n6)c2C(=c3ccc4=C(c5ccc6=C(c7ccc8C(=c1[n]2[Ni](n34)([n]56)n78)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of Highly Twisted and Fully π-Conjugated Porphyrinic Oligomers.
• Authors of publication: Ito, Satoru; Hiroto, Satoru; Lee, Sangsu; Son, Minjung; Hisaki, Ichiro; Yoshida, Takuya; Kim, Dongho; Kobayashi, Nagao; Shinokubo, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 142 - 145
• a: 21.2281 ± 0.0007 Å
• b: 30.8431 ± 0.0008 Å
• c: 60.989 ± 0.002 Å
• α: 92.043 ± 0.001°
• β: 97.37 ± 0.001°
• γ: 97.475 ± 0.003°
• Cell volume: 39210 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.248
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.639
• Diffraction radiation wavelength: 0.8 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No