Information card for entry 7051822

Structure parameters

• Formula: C34 H44 Fe N2 O5
• Calculated formula: C34 H44 Fe N2 O5
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(c1ccncc1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1ccncc1.C(=O)(CCCCCCCCCCCC(=O)O)O.CO
• Title of publication: Mechanochemical assembly of hybrid organic‒organometallic materials. Solid‒solid reactions of 1,1′-di-pyridyl-ferrocene with organic acids
• Authors of publication: Braga, Dario; Giaffreda, Stefano Luca; Grepioni, Fabrizia; Palladino, Giuseppe; Polito, Marco
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 820
• a: 10.929 ± 0.002 Å
• b: 14.972 ± 0.005 Å
• c: 21.338 ± 0.004 Å
• α: 80.54 ± 0.02°
• β: 80.66 ± 0.01°
• γ: 68.66 ± 0.02°
• Cell volume: 3187.9 ± 1.4 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: 0.1848
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2115
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No