Information card for entry 4339351

Structure parameters

• Formula: C25 H17 B N2 S4
• Calculated formula: C25 H17 B N2 S4
• SMILES: [B]1([n]2c(ccc2=C(c2n1ccc2)c1sccc1)c1cscc1)(c1cscc1)c1cscc1
• Title of publication: Cu2+ colorimetric sensing and fluorescence enhancement and Hg2+ fluorescence diminution in "scorpionate"-like tetrathienyl-substituted boron-dipyrrins.
• Authors of publication: Choi, Shin Hei; Pang, Keliang; Kim, Kibong; Churchill, David G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10564 - 10577
• a: 10.0954 ± 0.0005 Å
• b: 10.0984 ± 0.0005 Å
• c: 12.9732 ± 0.0006 Å
• α: 76.643 ± 0.001°
• β: 72.481 ± 0.001°
• γ: 64.638 ± 0.001°
• Cell volume: 1131.66 ± 0.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.148
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.4276
• Weighted residual factors for all reflections included in the refinement: 0.449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No