Information card for entry 7051824

Structure parameters

• Formula: C38 H28 Fe N2 O12
• Calculated formula: C38 H28 Fe N2 O12
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(c1cc[nH+]cc1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1cc[nH+]cc1.O=C(O)c1cc(cc(C(=O)[O-])c1)C(=O)O.O=C(O)c1cc(cc(C(=O)[O-])c1)C(=O)O
• 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: 14.775 ± 0.0013 Å
• b: 17.8029 ± 0.0015 Å
• c: 14.1479 ± 0.0017 Å
• α: 90°
• β: 121.425 ± 0.003°
• γ: 90°
• Cell volume: 3175.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No