Information card for entry 4125368

Structure parameters

• Formula: C53 H39 Cl3 F12 N4 O6
• Calculated formula: C53 H39 Cl3 F12 N4 O6
• Title of publication: Bacteriochlorins with a Twist: Discovery of a Unique Mechanism to Red-Shift the Optical Spectra of Bacteriochlorins.
• Authors of publication: Guberman-Pfeffer, Matthew J; Greco, Jordan A.; Samankumara, Lalith P.; Zeller, Matthias; Birge, Robert R.; Gascón, José A; Brückner, Christian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 548 - 560
• a: 13.903 ± 0.003 Å
• b: 30.755 ± 0.006 Å
• c: 12.122 ± 0.002 Å
• α: 90°
• β: 98.163 ± 0.003°
• γ: 90°
• Cell volume: 5130.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No