Information card for entry 7054450

Structure parameters

• Formula: C17 H21 Fe N3 O3
• Calculated formula: C17 H21 Fe N3 O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[n+]1ccn(c1)CCC)[cH]1[cH]5[cH]6[cH]7[cH]81.N(=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: 12.5421 ± 0.0007 Å
• b: 14.1112 ± 0.0008 Å
• c: 9.8489 ± 0.0006 Å
• α: 90°
• β: 92.506 ± 0.005°
• γ: 90°
• Cell volume: 1741.43 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2461
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No