Information card for entry 7211285

Structure parameters

• Formula: C51 H44 B Cl6 F2 N5 S
• Calculated formula: C51 H44 B Cl6 F2 N5 S
• Title of publication: Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy).
• Authors of publication: Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9854 - 9861
• a: 12.8751 ± 0.0008 Å
• b: 15.0096 ± 0.001 Å
• c: 15.4142 ± 0.001 Å
• α: 113.342 ± 0.006°
• β: 107.797 ± 0.006°
• γ: 99.46 ± 0.005°
• Cell volume: 2461.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2659
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No