Information card for entry 4119721

Structure parameters

• Formula: C16 H20 F3 N2 O3 P S
• Calculated formula: C16 H20 F3 N2 O3 P S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[P+](NN(c1ccccc1)c1ccccc1)(C)(C)C
• Title of publication: N-N Bond Cleavage of Hydrazines with a Multiproton-Responsive Pincer-Type Iron Complex
• Authors of publication: Kazuki Umehara; Shigeki Kuwata; Takao Ikariya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6754 - 6757
• a: 9.084 ± 0.0011 Å
• b: 9.8173 ± 0.0012 Å
• c: 20.873 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.5 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No