Information card for entry 1515330

Structure parameters

• Formula: C46 H61 B F2 N4 O11
• Calculated formula: C46 H61 B F2 N4 O11
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(cc3C)C)c1ccc(N(CC(=O)OCC)CC(=O)OCC)c(OCCOc3cc(ccc3N(CC(=O)OCC)CC(=O)OCC)C)c1)c(cc2C)C.CCO
• 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: 11.339 Å
• b: 30.546 Å
• c: 13.56 Å
• α: 90°
• β: 100.98°
• γ: 90°
• Cell volume: 4610.68 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2002
• Residual factor for significantly intense reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.3753
• Weighted residual factors for all reflections included in the refinement: 0.4437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.526
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No