Information card for entry 7114189

Structure parameters

• Formula: C18 H18 Fe N2 O4
• Calculated formula: C18 H18 Fe N2 O4
• SMILES: [Fe]12345678([cH]9[c]1([cH]2[cH]3[cH]49)C(=O)O)[cH]1[cH]8[cH]7[cH]6[c]51C(=O)[O-].c1(ccc(cc1)N)[NH3+]
• Title of publication: Mechanochemical assembly of hydrogen bonded organic-organometallic solid compounds
• Authors of publication: Braga, Dario; Maini, Lucia; Polito, Marco; Mirolo, Laurent; Grepioni, Fabrizia
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2960
• a: 7.228 ± 0.007 Å
• b: 10.216 ± 0.004 Å
• c: 11.803 ± 0.003 Å
• α: 103.74 ± 0.03°
• β: 105.57 ± 0.04°
• γ: 96.88 ± 0.05°
• Cell volume: 799.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2473
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No