Information card for entry 7241767

Structure parameters

• Formula: C18 H17 B F2 I N3
• Calculated formula: C18 H17 B F2 I N3
• SMILES: Ic1c(n2c(C(=c3[n](c(cc3C)C)[B]2(F)F)c2ccncc2)c1C)C
• Title of publication: Carbon (sp3) tetrel bonding mediated BODIPY supramolecular assembly via unprecedented synergy of Csp3⋯N and Csp3⋯F pair interactions
• Authors of publication: Ayhan, Mehmet Menaf; Özcan, Emrah; Dedeoglu, Burcu; Chumakov, Yurii; Zorlu, Yunus; Coşut, Bünyemin
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 268 - 272
• a: 14.9264 ± 0.0012 Å
• b: 11.4332 ± 0.0009 Å
• c: 10.9861 ± 0.0008 Å
• α: 90°
• β: 107.745 ± 0.004°
• γ: 90°
• Cell volume: 1785.6 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No