Information card for entry 4079549

Structure parameters

• Formula: C11 H9 F3 N4 O7 S
• Calculated formula: C11 H9 F3 N4 O7 S
• SMILES: FC(F)(F)S(=O)(=O)[O-].O=N(=O)c1c(n2c[n+](cc2)C)ccc(N(=O)=O)c1
• Title of publication: N-Heterocyclic Carbenes with aN-2,4-Dinitrophenyl Substituent: Comparison with PPh3and IPr
• Authors of publication: Sato, Tetsuo; Hirose, Yoichi; Yoshioka, Daisuke; Oi, Shuichi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6995
• a: 8.045 ± 0.003 Å
• b: 8.458 ± 0.003 Å
• c: 11.588 ± 0.004 Å
• α: 75.883 ± 0.003°
• β: 81.523 ± 0.004°
• γ: 87.523 ± 0.004°
• Cell volume: 756.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No