Information card for entry 4315416

Structure parameters

• Formula: C28 H20 F6 N2 O8 S3
• Calculated formula: C28 H20 F6 N2 O8 S3
• SMILES: S1[N+](c2ccc(OC)cc2)=C2C(=[N+]1c1ccc(OC)cc1)c1cccc3c1c2ccc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Reactions of α-Diimine Ligands with the in Situ Generated "S(OTf)2" Synthon
• Authors of publication: Caleb D. Martin; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4324 - 4330
• a: 18.324 ± 0.004 Å
• b: 13.677 ± 0.003 Å
• c: 23.463 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5880 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No