Information card for entry 7102879

Structure parameters

• Formula: C87 H59 B3 Cl6 N8 O6
• Calculated formula: C87 H59 B3 Cl6 N8 O6
• SMILES: c1(ccc2C3=C4C=CC(c5ccccc5)=[N]4[B]4(n12)Oc1c(C2=C5C=CC(c6ccccc6)=[N]5[B]5(Oc6c(C7=C8C=CC(c9ccccc9)=[N]8[B]8(Oc9c3cccc9O8)n3c7ccc3c3ccccc3)cccc6O5)n3c2ccc3c2ccccc2)cccc1O4)c1ccccc1.CC#N.CC#N.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Self-assembled cyclic boron-dipyrrin oligomers
• Authors of publication: Ikeda, Chusaku; Nabeshima, Tatsuya
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 721 - 723
• a: 14.025 ± 0.003 Å
• b: 23.337 ± 0.006 Å
• c: 22.624 ± 0.005 Å
• α: 90°
• β: 90.068 ± 0.008°
• γ: 90°
• Cell volume: 7405 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No