Information card for entry 1555000

Structure parameters

• Formula: C38 H44 B2 F4 N4 O6
• Calculated formula: C38 H44 B2 F4 N4 O6
• SMILES: [B]1(F)(F)n2c(c(cc2/C=C/c2ccc(cc2)OCCOCCOC)C)C=[N]2[B](n3c(C=[N]12)c(cc3/C=C/c1ccc(OCCOCCOC)cc1)C)(F)F
• Title of publication: Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts.
• Authors of publication: Huaulmé, Quentin; Mirloup, Antoine; Retailleau, Pascal; Ziessel, Raymond
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2246 - 2249
• a: 9.7881 ± 0.0002 Å
• b: 13.2333 ± 0.0004 Å
• c: 16.5195 ± 0.0011 Å
• α: 67.596 ± 0.005°
• β: 77.669 ± 0.006°
• γ: 72.069 ± 0.005°
• Cell volume: 1870.86 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No