Information card for entry 7054458

Structure parameters

• Formula: C20 H18 Fe N6 O7
• Calculated formula: C20 H18 Fe N6 O7
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)Cn1nc[n+](c1)C)[cH]1[cH]5[cH]6[cH]7[cH]81.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
• Title of publication: Low-migratory ionic ferrocene-based burning rate catalysts with high combustion catalytic efficiency
• Authors of publication: Liu, Xuelin; Zhang, Weiqiang; Zhang, Guofang; Gao, Ziwei
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 155
• a: 8.4026 ± 0.0004 Å
• b: 10.9599 ± 0.0004 Å
• c: 12.3548 ± 0.0005 Å
• α: 107.976 ± 0.004°
• β: 102.058 ± 0.004°
• γ: 92.43 ± 0.004°
• Cell volume: 1051.35 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No