Information card for entry 7106767

Structure parameters

• Formula: C60 H68 B2 Cl0 F4 N4 O6
• Calculated formula: C60 H68 B2 F4 N4 O6
• SMILES: [B]1(F)(F)[O]=C(C=C(c2c(c(c([nH]2)c2ccc(cc2)C#CC#Cc2ccc(c3[nH]c(C4=CC(c5c(c(c[nH]5)CC)CC)=[O][B](F)(F)O4)c(c3CC)CC)cc2)CC)CC)O1)c1c(c(c[nH]1)CC)CC.O=C(C)C.O=C(C)C
• Title of publication: Anion-responsive covalently linked and metal-ridged oligomers
• Authors of publication: Hiromitsu Maeda; Kanako Kitaguchi; Yohei Haketa
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9342
• a: 14.226 ± 0.002 Å
• b: 19.13 ± 0.003 Å
• c: 19.557 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5322.3 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK_a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No