Information card for entry 7023142

Structure parameters

• Formula: C57 H51 B3 Cl0 N6 O6
• Calculated formula: C57 H51 B3 N6 O6
• SMILES: O1c2c(O[B]31[n]1c(c(C)cc1C)=Cc1n3c(C)cc1C)cc1c3c(cc4O[B]5(Oc4c3)[n]3c(C)cc(c3=Cc3n5c(cc3C)C)C)c3cc4O[B]5(Oc4cc3c1c2)[n]1c(=Cc2n5c(cc2C)C)c(cc1C)C
• Title of publication: Assembled structures of dipyrrins and their oligomers bridged by dioxy-boron moieties.
• Authors of publication: Maeda, Hiromitsu; Nishimura, Yuki; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 15885 - 15888
• a: 10.6177 ± 0.0003 Å
• b: 19.8727 ± 0.0002 Å
• c: 20.9723 ± 0.0005 Å
• α: 64.525 ± 0.008°
• β: 77.294 ± 0.01°
• γ: 69.346 ± 0.009°
• Cell volume: 3726 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No