Information card for entry 1559884

Structure parameters

• Formula: C63 H43 B F2 N2 O4
• Calculated formula: C63 H43 B F2 N2 O4
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=Cc2c(c(c(n12)/C=C/c1ccc2ccc3cccc4ccc1c2c34)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)/C=C/c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials.
• Authors of publication: Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2020
• a: 12.1367 ± 0.0006 Å
• b: 14.2874 ± 0.0006 Å
• c: 14.5167 ± 0.001 Å
• α: 112.536 ± 0.008°
• β: 98.382 ± 0.007°
• γ: 90.203 ± 0.006°
• Cell volume: 2295.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1701
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections: 0.2016
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No