Information card for entry 7020845

Structure parameters

• Formula: C22 H19 B Br F2 N3 S2
• Calculated formula: C22 H19 B Br F2 N3 S2
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1c(sc(Br)c1)Sc1ncccc1)C)C
• Title of publication: A novel, selective, and extremely responsive thienyl-based dual fluorogenic probe for tandem superoxide and Hg2+ chemosensing
• Authors of publication: Singh, Atul P.; Murale, Dhiraj P.; Ha, Yonghwang; Liew, Hyunjeong; Lee, Kang Mun; Segev, Aviv; Suh, Yoo-Hun; Churchill, David G.
• Journal of publication: Dalton Transactions
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3285
• a: 7.541 ± 0.0014 Å
• b: 11.291 ± 0.002 Å
• c: 27.486 ± 0.005 Å
• α: 90°
• β: 95.942 ± 0.008°
• γ: 90°
• Cell volume: 2327.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.2729
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No