Information card for entry 2214228

Structure parameters

• Chemical name: 8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]- 4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Formula: C27 H31 B F2 N2 O6
• Calculated formula: C27 H31 B F2 N2 O6
• SMILES: O(c1c(OCC(=O)OCC)cc(C2=C3[N](=C(C)C=C3C)[B](F)(n3c2c(cc3C)C)F)cc1)CC(=O)OCC
• Title of publication: 8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Dong-Chuan Wang; Zhi-Zhi Hu; Hai-Jun Chi; Zhi-Qiang Zhang; Xiao-Jun Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3106 - o3106
• a: 9.6068 ± 0.0006 Å
• b: 7.5418 ± 0.0006 Å
• c: 36.896 ± 0.002 Å
• α: 90°
• β: 93.231 ± 0.005°
• γ: 90°
• Cell volume: 2669 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes