Information card for entry 7101410

Structure parameters

• Formula: C56 H60 Fe2 N4 O8
• Calculated formula: C56 H60 Fe2 N4 O8
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)c1ccncc1)[cH]1[c]8([cH]7[cH]6[cH]51)c1ccncc1.C(=O)(CCCCCCC(=O)O)O
• Title of publication: Mechanochemical Preparation of Hybrid Organometallic-Organic Macrocyclic Adducts with Long Chain Dicarboxylic Acids
• Authors of publication: Dario Braga; Stefano Giaffreda; F.Grepioni
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 11.107 ± 0.009 Å
• b: 31.467 ± 0.018 Å
• c: 14.846 ± 0.012 Å
• α: 90°
• β: 110.33 ± 0.08°
• γ: 90°
• Cell volume: 4866 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2352
• Residual factor for significantly intense reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.3119
• Weighted residual factors for all reflections included in the refinement: 0.4224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No