Information card for entry 7157380

Structure parameters

• Chemical name: 8-(4-N-Propargylamino-3-nitrophenyl)-bordipyrromethane
• Formula: C18 H13 B F2 N4 O2
• Calculated formula: C18 H13 B F2 N4 O2
• Title of publication: Exploring the relationship between structure and activity in BODIPYs designed for antimicrobial phototherapy.
• Authors of publication: Hohlfeld, Benjamin F.; Gitter, Burkhard; Flanagan, Keith J.; Kingsbury, Christopher J.; Kulak, Nora; Senge, Mathias O.; Wiehe, Arno
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2416 - 2431
• a: 7.6304 ± 0.0002 Å
• b: 9.5936 ± 0.0002 Å
• c: 11.6142 ± 0.0003 Å
• α: 110.557 ± 0.001°
• β: 92.1349 ± 0.0011°
• γ: 98.3717 ± 0.001°
• Cell volume: 783.98 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0328
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No