Information card for entry 7107641

Structure parameters

• Formula: C60 H56 B2 Cl4 F4 N4 O4
• Calculated formula: C60 H56 B2 Cl4 F4 N4 O4
• SMILES: [B]1(F)(F)[n]2c(=C(c3n1c(cc3)c1cc(OC)c(c3n4[B](F)(F)[n]5c(=C(c6c(C)cc(C)cc6C)c4cc3)ccc5c3ccccc3OC)cc1OC)c1c(C)cc(C)cc1C)ccc2c1ccccc1OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: alpha-Bridged BODIPY Oligomers with Switchable Near-IR Photoproperties by External-Stimuli-Induced Foldamer Formation and Disruption
• Authors of publication: Naoya Sakamoto; Chusaku Ikeda; Masaki Yamamura; Tatsuya Nabeshima
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4818
• a: 15.0748 ± 0.0014 Å
• b: 9.813 ± 0.0009 Å
• c: 20.266 ± 0.0018 Å
• α: 90°
• β: 110.99 ± 0.001°
• γ: 90°
• Cell volume: 2799 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No