Information card for entry 1503816

Structure parameters

• Formula: C46.75 H46.5 N2 O3.25
• Calculated formula: C46.75 H46.62 N2 O3.25
• SMILES: O=C(NC1CC([N](=O)C(C)(C)C1)(C)C)c1ccc(C(=C2c3ccccc3c3ccccc23)C2c3ccccc3c3ccccc23)cc1.O=C(C)C.O=C(C)C
• Title of publication: Synthesis of a BDPA-TEMPO biradical.
• Authors of publication: Dane, Eric L.; Maly, Thorsten; Debelouchina, Galia T.; Griffin, Robert G.; Swager, Timothy M.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1871 - 1874
• a: 33.5318 ± 0.0007 Å
• b: 19.5054 ± 0.0004 Å
• c: 11.6487 ± 0.0003 Å
• α: 90°
• β: 95.141 ± 0.001°
• γ: 90°
• Cell volume: 7588.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No