Information card for entry 4119719

Structure parameters

• Formula: C29 H46 F6 Fe N6 O6 P2 S2
• Calculated formula: C29 H46 F6 Fe N6 O6 P2 S2
• SMILES: [Fe]12([P](C)(C)C)([P](C)(C)C)([n]3[nH]c(cc3c3[n]2c(ccc3)c2[n]1[nH]c(c2)C(C)(C)C)C(C)(C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 10.697 ± 0.002 Å
• b: 12.004 ± 0.003 Å
• c: 17.782 ± 0.004 Å
• α: 88.464 ± 0.01°
• β: 77.257 ± 0.008°
• γ: 65.722 ± 0.007°
• Cell volume: 2024.9 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.1046
• 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