Information card for entry 4079548

Structure parameters

• Formula: C15 H9 Br N6 O8
• Calculated formula: C15 H9 Br N6 O8
• SMILES: [Br-].O=N(=O)c1c(n2c[n+](cc2)c2c(N(=O)=O)cc(N(=O)=O)cc2)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: 7.1041 ± 0.0013 Å
• b: 9.667 ± 0.0018 Å
• c: 13.246 ± 0.003 Å
• α: 94.045 ± 0.002°
• β: 104.492 ± 0.002°
• γ: 102.838 ± 0.002°
• Cell volume: 851 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No