Information card for entry 7224397

Structure parameters

• Formula: C20 H8 B Br8 F2 N3
• Calculated formula: C20 H8 B Br8 F2 N3
• SMILES: Brc1n2c(c(Br)c1Br)C(=c1[n](c(c(Br)c1Br)c1[nH]c(Br)c(Br)c1Br)[B]2(F)F)c1ccc(cc1)C
• Title of publication: High singlet oxygen production and negative solvatochromism of octabrominated 3-pyrrolyl boron dipyrromethenes
• Authors of publication: Sharma, Ritambhara; Gozebe, Habtom; Chatterjee, Tamal; Karr, Paul A.; DSouza, Francis; Ravikanth, Magalampalli
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.146 ± 0.003 Å
• b: 9.145 ± 0.002 Å
• c: 24.621 ± 0.006 Å
• α: 90°
• β: 101.099 ± 0.004°
• γ: 90°
• Cell volume: 2462.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No