Information card for entry 7042308

Structure parameters

• Formula: C23 H20 B Br F2 N2 O S Se
• Calculated formula: C23 H20 B Br F2 N2 O S Se
• SMILES: [Se](=O)(c1sc(Br)cc1C1=c2[n]([B](F)(F)n3c(C)cc(C)c13)c(C)cc2C)c1ccccc1
• Title of publication: Novel intramolecular π-π-interaction in a BODIPY system by oxidation of a single selenium center: geometrical stamping and spectroscopic and spectrometric distinctions.
• Authors of publication: Kim, Youngsam; Jun, Taehong; Mulay, Sandip V.; Manjare, Sudesh T.; Kwak, Jinseong; Lee, Yunho; Churchill, David G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 4111 - 4117
• a: 8.9526 ± 0.0002 Å
• b: 10.2532 ± 0.0003 Å
• c: 14.7976 ± 0.0004 Å
• α: 94.4778 ± 0.0014°
• β: 106.877 ± 0.0012°
• γ: 114.939 ± 0.0012°
• Cell volume: 1146.72 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No