Information card for entry 7207436

Structure parameters

• Formula: C41 H40 B2 F4 N6
• Calculated formula: C41 H40 B2 F4 N6
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(cc3C)C)c1ccc3N4Cc5cc(C6=c7[n](c(cc7C)C)[B](F)(F)n7c6c(C)cc7C)ccc5N(Cc3c1)C4)c(cc2C)C
• Title of publication: Crystal structures and solid-state fluorescence of BODIPY dyes based on Λ-shaped Tröger's base
• Authors of publication: Xi, He; Yuan, Chun-Xue; Li, Ye-Xin; Liu, Yang; Tao, Xu-Tang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2087
• a: 13.734 ± 0.002 Å
• b: 14.564 ± 0.002 Å
• c: 21.08 ± 0.003 Å
• α: 90°
• β: 103.102 ± 0.002°
• γ: 90°
• Cell volume: 4106.7 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No