Information card for entry 4126323

Structure parameters

• Formula: C174 H184 N12 Ni3 O2
• Calculated formula: C174 H184 N12 Ni3 O2
• SMILES: [Ni]123n4c5=C(c6cc(C(C)(C)C)cc(c6)C(C)(C)C)c6[n]2c2c(c6)C(=O)c6c7[n]8[Ni]9%10n%11c%12c(c%13c(n3c(c%13)C(=c3[n]1c1c%13c4c(c5)C(=O)c4c5n%14[Ni]%15%16[n]%17c(c%135)c(c1c3)cc%17=C(c1n%15c(C(=c3[n]%16c(C(=c%14c4)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c2c7%12)cc%11=C(c1[n]%10c(=C(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2n9c(C(=c8c6)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Porphyrin Arch-Tapes: Synthesis, Contorted Structures, and Full Conjugation.
• Authors of publication: Fukui, Norihito; Kim, Taeyeon; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 26
• Pages of publication: 9075 - 9088
• a: 20.499 ± 0.008 Å
• b: 22.937 ± 0.007 Å
• c: 23.325 ± 0.01 Å
• α: 74.83 ± 0.02°
• β: 83.7 ± 0.04°
• γ: 80.25 ± 0.05°
• Cell volume: 10407 ± 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: 0.158
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2642
• Weighted residual factors for all reflections included in the refinement: 0.2898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No