Information card for entry 7101409

Structure parameters

• Formula: C60 H68 Fe2 N4 O8
• Calculated formula: C60 H68 Fe2 N4 O8
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)c1ccncc1)[cH]1[cH]5[cH]6[cH]7[c]81c1ccncc1.C(=O)(CCCCCCCCC(=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: 11.028 ± 0.002 Å
• b: 13.747 ± 0.003 Å
• c: 18.765 ± 0.004 Å
• α: 96.076 ± 0.003°
• β: 102.689 ± 0.003°
• γ: 105.048 ± 0.003°
• Cell volume: 2639.6 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No