Information card for entry 4301468

Structure parameters

• Formula: C34 H47 F3 N4 O3 S Se
• Calculated formula: C34 H47 F3 N4 O3 S Se
• SMILES: [Se]1(N=CC=[N]1C(C)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Donor-Acceptor Chemistry at Heavy Chalcogen Centers
• Authors of publication: Jason L. Dutton; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1722 - 1730
• a: 14.172 ± 0.003 Å
• b: 12.451 ± 0.003 Å
• c: 21.47 ± 0.004 Å
• α: 90°
• β: 103.83 ± 0.03°
• γ: 90°
• Cell volume: 3678.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No