Information card for entry 2228486

Structure parameters

• Chemical name: 2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-<i>c</i>]chromen-5-ium-2-ide
• Formula: C15 H9 B F2 O3
• Calculated formula: C15 H9 B F2 O3
• SMILES: [B]1(OC2=C(c3ccccc3)Oc3c(C2=[O]1)cccc3)(F)F
• Title of publication: 2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-<i>c</i>]chromen-5-ium-2-ide
• Authors of publication: Wera, Michał; Roshal, Alexander D.; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3354 - o3355
• a: 7.1969 ± 0.001 Å
• b: 9.7054 ± 0.0011 Å
• c: 9.9986 ± 0.0015 Å
• α: 74.31 ± 0.011°
• β: 75.931 ± 0.013°
• γ: 71.296 ± 0.011°
• Cell volume: 627.43 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes