Information card for entry 7114188

Structure parameters

• Formula: C18 H22 Fe N2 O4
• Calculated formula: C18 H22 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)[O-])[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)O.C1C[NH+]2CCN1CC2
• 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: 7.452 ± 0.002 Å
• b: 10.804 ± 0.002 Å
• c: 11.319 ± 0.002 Å
• α: 104.83 ± 0.02°
• β: 98.96 ± 0.02°
• γ: 105.33 ± 0.02°
• Cell volume: 824.9 ± 0.3 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: 0.1818
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No