Information card for entry 2211434

Structure parameters

• Chemical name: 4,4-Difluoro-3-[(4-methoxyphenyl)styryl]-1,5,7,8-tetramethyl-4-bora-3a,4a- diaza-s-indacene
• Formula: C22 H23 B F2 N2 O
• Calculated formula: C22 H23 B F2 N2 O
• SMILES: n12c(C(=c3[n](c(/C=C/c4ccc(OC)cc4)cc3C)[B]2(F)F)C)c(cc1C)C
• Title of publication: 4,4-Difluoro-3-[(4-methoxyphenyl)styryl]-1,5,7,8-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Dong-Chuan Wang; Xiao-Jun Peng; Ai-Jun Cui; Cheng He; Jiang-Li Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5789 - o5790
• a: 8.6442 ± 0.0002 Å
• b: 11.0246 ± 0.0003 Å
• c: 12.0034 ± 0.0003 Å
• α: 64.565 ± 0.001°
• β: 73.311 ± 0.002°
• γ: 68.007 ± 0.001°
• Cell volume: 946.9 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes