Information card for entry 7050139

Structure parameters

• Formula: C38 H30 Fe2 N4 O8
• Calculated formula: C38 H30 Fe2 N4 O8
• SMILES: [Fe]12345678([c]9(c%10cncnc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.OC(=O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O.[Fe]12345678([c]9(c%10cncnc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Supramolecular assembly of ferrocenes via hydrogen bonds: dimensional variation in ferrocenylpyrimidine complexes with carboxylic acids and aromatic alcohols
• Authors of publication: Horikoshi, Ryo; Nambu, Chisato; Mochida, Tomoyuki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 26
• a: 12.474 ± 0.004 Å
• b: 13.687 ± 0.003 Å
• c: 19.39 ± 0.003 Å
• α: 90°
• β: 94.1 ± 0.02°
• γ: 90°
• Cell volume: 3302 ± 1.4 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No