Information card for entry 4325360

Structure parameters

• Formula: C27 H19 B S3 n2
• Calculated formula: C27 H19 B N2 S3
• SMILES: [B]1([n]2cccc2=C(c2n1c(cc2)c1sccc1)c1ccccc1)(c1sccc1)c1sccc1
• Title of publication: Control of On-Off or Off-On Fluorescent and Optical [Cu2+] and [Hg2+] Responses via Formal Me/H Substitution in Fully Characterized Thienyl "Scorpionate"-like BODIPY Systems
• Authors of publication: Kibong Kim; Shin Hei Choi; June Jeon; Hyosun Lee; Jung Oh Huh; Jaeduk Yoo; Jong Taek Kim; Chang-Hee Lee; Yoon Sup Lee; David G. Churchill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5351 - 5360
• a: 8.5287 ± 0.0006 Å
• b: 9.1106 ± 0.0007 Å
• c: 30.02 ± 0.002 Å
• α: 90°
• β: 95.135 ± 0.005°
• γ: 90°
• Cell volume: 2323.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1377
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2603
• Weighted residual factors for all reflections included in the refinement: 0.3012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No