Information card for entry 4346134

Structure parameters

• Formula: C28 H18 B F2 N3
• Calculated formula: C28 H18 B F2 N3
• SMILES: F[B]1(F)[n]2c(c3ccccc3c2=Nc2n1c(c1c2cccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and charge-transfer dynamics in a ferrocene-containing organoboryl aza-BODIPY donor-acceptor triad with boron as the hub.
• Authors of publication: Maligaspe, Eranda; Pundsack, Tom J.; Albert, Lauren M.; Zatsikha, Yuriy V.; Solntsev, Pavlo V.; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 4167 - 4174
• a: 10.1748 ± 0.0007 Å
• b: 8.4521 ± 0.0005 Å
• c: 23.5825 ± 0.0016 Å
• α: 90°
• β: 91.453 ± 0.006°
• γ: 90°
• Cell volume: 2027.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0992
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No