Information card for entry 4112916

Structure parameters

• Formula: C32 H20 B Br2 F2 N3
• Calculated formula: C32 H20 B Br2 F2 N3
• SMILES: c12c(c3ccccc3)c(Br)c(c3ccccc3)n1[B]([n]1c(c(c3ccccc3)c(Br)c1c1ccccc1)=N2)(F)F
• Title of publication: In Vitro Demonstration of the Heavy-Atom Effect for Photodynamic Therapy
• Authors of publication: Aoife Gorman; John Killoran; Caroline O'Shea; Tony Kenna; William M. Gallagher; Donal F. O'Shea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10619 - 10631
• a: 19.7763 ± 0.0016 Å
• b: 17.0482 ± 0.0014 Å
• c: 8.2902 ± 0.0007 Å
• α: 90°
• β: 110.11 ± 0.001°
• γ: 90°
• Cell volume: 2624.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No