Information card for entry 2241061

Structure parameters

• Chemical name: (2-{[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-κ^2^<i>N</i>,<i>N</i>')difluoridoboron
• Formula: C25 H31 B F2 N2 O
• Calculated formula: C25 H31 B F2 N2 O
• SMILES: F[B]1(F)[n]2c(=C(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c3n1c(cc3)C)ccc2C
• Title of publication: Crystal structure of (2-{[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-κ^2^<i>N</i>,<i>N</i>')difluoridoboron
• Authors of publication: Morimoto, Yukio; Ogawa, Keizo; Uto, Yoshihiro; Nagasawa, Hideko; Hori, Hitoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o694 - o695
• a: 9.2518 ± 0.0002 Å
• b: 10.0975 ± 0.0002 Å
• c: 12.5142 ± 0.0003 Å
• α: 79.364 ± 0.006°
• β: 89.613 ± 0.006°
• γ: 83.367 ± 0.006°
• Cell volume: 1141.17 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes