Information card for entry 7107997

Structure parameters

• Formula: C12 H13 B F2 N2
• Calculated formula: C12 H13 B F2 N2
• SMILES: [B]1(F)(F)[n]2cc(cc2=Cc2n1c(cc2C)C)C
• Title of publication: Novel sulphur-rich BODIPY systems that enable stepwise fluorescent O-atom turn-on and H2O2 neuronal system probing
• Authors of publication: Atul P. Singh; Kang Mun Lee; Dhiraj P. Murale; Taehong Jun; Hyunjeong Liew; Yoo-Hun Suh; David G. Churchill
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7298
• a: 6.35 ± 0.003 Å
• b: 13.032 ± 0.007 Å
• c: 14.253 ± 0.007 Å
• α: 90°
• β: 94.75 ± 0.02°
• γ: 90°
• Cell volume: 1175.4 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2216
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No