Information card for entry 1548307

Structure parameters

• Formula: C31 H37 B F2 N3 P
• Calculated formula: C31 H37 B F2 N3 P
• SMILES: P(CCNC1=c2[n](c(c(c2C)CC)C)[B](F)(F)n2c1c(c(c2C)CC)C)(c1ccccc1)c1ccccc1
• Title of publication: An allosteric photoredox catalyst inspired by photosynthetic machinery
• Authors of publication: Alejo M. Lifschitz; Ryan M. Young; Jose Mendez-Arroyo; Charlotte L. Stern; C. Michael McGuirk; Michael R. Wasielewski; Chad A. Mirkin
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 6541
• a: 8.4508 ± 0.0004 Å
• b: 41.4961 ± 0.0016 Å
• c: 8.07 ± 0.0003 Å
• α: 90°
• β: 94.122 ± 0.004°
• γ: 90°
• Cell volume: 2822.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.1133
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No