Information card for entry 7054453

Structure parameters

• Formula: C21 H19 Fe N5 O7
• Calculated formula: C21 H19 Fe N5 O7
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1cc[n+](c1)C)[cH]1[cH]5[cH]6[cH]7[cH]81.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=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: 43.0383 ± 0.0015 Å
• b: 5.8461 ± 0.0003 Å
• c: 8.4347 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2122.22 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No