Information card for entry 7054452

Structure parameters

• Formula: C14 H17 Fe N4 O3.5
• Calculated formula: C14 H17 Fe N4 O3.5
• SMILES: [Fe]12345678([c]9([cH]1[cH]4[cH]3[cH]29)C[n+]1cn(cn1)C)[cH]1[cH]8[cH]7[cH]6[cH]51.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: 6.06 ± 0.0002 Å
• b: 12.5298 ± 0.0005 Å
• c: 20.6252 ± 0.0005 Å
• α: 80.833 ± 0.003°
• β: 87.615 ± 0.002°
• γ: 87.665 ± 0.003°
• Cell volume: 1543.82 ± 0.09 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: 0.0802
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No