Information card for entry 7054451

Structure parameters

• Formula: C17 H23 Fe N3 O4
• Calculated formula: C17 H23 Fe N3 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)Cn1cc[n+](c1)C(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.N(=O)(=O)[O-].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: 7.6098 ± 0.0003 Å
• b: 9.9244 ± 0.0004 Å
• c: 12.4142 ± 0.0004 Å
• α: 94.402 ± 0.003°
• β: 97.669 ± 0.003°
• γ: 107.436 ± 0.003°
• Cell volume: 879.69 ± 0.06 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: 0.0333
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0776
• 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