Information card for entry 4026321

Structure parameters

• Formula: C121 H116 B4 F8 N10
• Calculated formula: C102 H88 B4 F8 N10
• SMILES: n1c(c(nc(c1C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C.c1ccccc1C.c1ccccc1C
• Title of publication: Incorporating BODIPY Fluorophores into Tetrakis(arylethynyl)benzenes
• Authors of publication: Daniel T. Chase; Brian S. Young; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4043 - 4051
• a: 10.922 ± 0.008 Å
• b: 20.395 ± 0.014 Å
• c: 25.136 ± 0.017 Å
• α: 68.929 ± 0.008°
• β: 81.221 ± 0.009°
• γ: 81.589 ± 0.009°
• Cell volume: 5138 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2196
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No