Information card for entry 1515331

Structure parameters

• Formula: C50 H59 B F2 N4 O10
• Calculated formula: C50 H59 B F2 N4 O10
• SMILES: O(c1cc(ccc1N(CC(=O)OCC)CC(=O)OCC)C)CCOc1c(N(CC(=O)OCC)CC(=O)OCC)ccc(c2ccc(C3=c4c(C)cc([n]4[B](n4c(C)cc(c34)C)(F)F)C)cc2)c1
• Title of publication: Dynamics of ion-regulated photoinduced electron transfer in BODIPY-BAPTA conjugates
• Authors of publication: Batat, Pinar; Vives, Guillaume; Bofinger, Robin; Chang, Ren-Wei; Kauffmann, Brice; Oda, Reiko; Jonusauskas, Gediminas; McClenaghan, Nathan D.
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2012
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 1666
• a: 31.941 ± 0.006 Å
• b: 13.922 ± 0.003 Å
• c: 23.065 ± 0.005 Å
• α: 90°
• β: 101.67 ± 0.03°
• γ: 90°
• Cell volume: 10045 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.1475
• Weighted residual factors for significantly intense reflections: 0.4223
• Weighted residual factors for all reflections included in the refinement: 0.4489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.821
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No