Information card for entry 1555861

Structure parameters

• Formula: C85 H80 N6 O3
• Calculated formula: C85 H80 N6 O3
• SMILES: [nH]1c2C(c3c(cc(C)cc3C)C)=c3nc(c4cc(C)cc(c5nc(=C(c6[nH]c(c7c(OC)c(c8nc(=C(c9c(cc(C)cc9C)C)c9[nH]c(c%10c(OC)c(c1cc2)cc(c%10)C)cc9)cc8)cc(c7)C)cc6)c1c(cc(cc1C)C)C)cc5)c4OC)cc3.c1(ccccc1)C
• Title of publication: m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as Variously Shaped Macrocyclic Oligomers.
• Authors of publication: Uchida, Junji; Nakamura, Takashi; Yamamura, Masaki; Yamaguchi, Gento; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5380 - 5383
• a: 24.962 ± 0.002 Å
• b: 19.0061 ± 0.0018 Å
• c: 15.2293 ± 0.0013 Å
• α: 90°
• β: 104.651 ± 0.006°
• γ: 90°
• Cell volume: 6990.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No