Information card for entry 1559883

Structure parameters

• Formula: C47 H36 B Cl3 F2 N2 O4
• Calculated formula: C47 H36 B Cl3 F2 N2 O4
• SMILES: ClC(Cl)Cl.F[B]1(F)[n]2c(c(c3ccccc3)c(c2C)C(=O)OCC)=Cc2n1c(c(c2c1ccccc1)C(=O)OCC)/C=C/c1ccc2c3c1ccc1c3c(cc2)ccc1
• 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: 11.8942 ± 0.0002 Å
• b: 24.6471 ± 0.0004 Å
• c: 14.7953 ± 0.001 Å
• α: 90°
• β: 110.06 ± 0.008°
• γ: 90°
• Cell volume: 4074.2 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections: 0.2312
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9563
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No