Information card for entry 7108241

Structure parameters

• Formula: C21 H29 B F2 N2 O S
• Calculated formula: C21 H29 B F2 N2 O S
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=C(c2c(c(c(/C=C/SCCO)n12)CC)C)C)C)CC)C
• Title of publication: A nitroolefin functionalized BODIPY chemodosimeter for biothiols driven by an unexpected conjugated addition mechanism
• Authors of publication: Min Zhang; Yangchun Wu; Shengzhou Zhang; Hongnian Zhu; Qiong Wu; Lijuan Jiao; Erhong Hao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8925
• a: 8.8415 ± 0.0008 Å
• b: 11.6778 ± 0.0011 Å
• c: 11.996 ± 0.0011 Å
• α: 104.113 ± 0.001°
• β: 110.686 ± 0.001°
• γ: 103.033 ± 0.001°
• Cell volume: 1055.38 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No