Information card for entry 1555863

Structure parameters

• Formula: C130 H115 N10 O5
• Calculated formula: C130 H115 N10 O5
• SMILES: O(c1c2c3ccc([nH]3)C(=c3nc(c4c(OC)c(c5[nH]c(cc5)C(c5c(C)cc(cc5C)C)=c5nc(c6c(OC)c(cc(C)c6)c6[nH]c(C(=c7nc(c8c(OC)c(cc(C)c8)c8ccc([nH]8)C(=c8nc(cc8)c8c(OC)c(c9[nH]c(cc9)C(=c9ccc(c1cc(c2)C)n9)c1c(cc(C)cc1C)C)cc(C)c8)c1c(C)cc(C)cc1C)cc7)c1c(cc(cc1C)C)C)cc6)cc5)cc(C)c4)cc3)c1c(C)cc(C)cc1C)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: 14.8093 ± 0.0017 Å
• b: 20.899 ± 0.002 Å
• c: 23.578 ± 0.003 Å
• α: 85.057 ± 0.001°
• β: 76.172 ± 0.002°
• γ: 73.381 ± 0.002°
• Cell volume: 6788.6 ± 1.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 ± 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: 0.1341
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No