Information card for entry 7101407

Structure parameters

• Formula: C29 H32 Fe N2 O4
• Calculated formula: C29 H32 Fe N2 O4
• SMILES: [cH]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[c]2(c3ccncc3)[cH]1[cH]6[cH]7[cH]82)c1ccncc1.OC(=O)CCCCCCCC(=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: 9.8845 ± 0.0005 Å
• b: 10.7413 ± 0.0006 Å
• c: 13.4321 ± 0.0007 Å
• α: 76.177 ± 0.001°
• β: 78.844 ± 0.001°
• γ: 68.146 ± 0.001°
• Cell volume: 1276.62 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No