Information card for entry 7101408

Structure parameters

• Formula: C27 H28 Fe N2 O4
• Calculated formula: C27 H28 Fe N2 O4
• SMILES: [cH]12[cH]3[Fe]4567892([cH]1[c]4(c1ccncc1)[cH]35)[c]1(c2ccncc2)[cH]6[cH]7[cH]8[cH]91.O=C(O)CCCCCC(=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: 9.396 ± 0.002 Å
• b: 10.667 ± 0.003 Å
• c: 24.172 ± 0.002 Å
• α: 78.03 ± 0.05°
• β: 88.93 ± 0.02°
• γ: 81.25 ± 0.04°
• Cell volume: 2342.2 ± 0.8 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: 0.1396
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No