Information card for entry 7700051

Structure parameters

• Chemical name: mesoBDPCarb
• Formula: C31 H34 B F2 N3
• Calculated formula: C31 H34 B F2 N3
• Title of publication: Modulating absorption and charge transfer in bodipy-carbazole donor-acceptor dyads through molecular design.
• Authors of publication: Strahan, John; Popere, Bhooshan C.; Khomein, Piyachai; Pointer, Craig A.; Martin, Shea M.; Oldacre, Amanda N.; Thayumanavan, S.; Young, Elizabeth R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 8488 - 8501
• a: 10.053 ± 0.004 Å
• b: 11.375 ± 0.004 Å
• c: 12.746 ± 0.006 Å
• α: 111.34 ± 0.02°
• β: 105.576 ± 0.018°
• γ: 90.796 ± 0.016°
• Cell volume: 1297.6 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0677
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No