Information card for entry 7050134

Structure parameters

• Formula: C34 H30 Fe2 N4 O2
• Calculated formula: C34 H30 Fe2 N4 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cncnc1)[cH]1[cH]8[cH]7[cH]6[cH]51.OC1=CCC(=CC1)O.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cncnc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 10.801 ± 0.005 Å
• b: 7.696 ± 0.005 Å
• c: 17.052 ± 0.004 Å
• α: 90°
• β: 95.1 ± 0.03°
• γ: 90°
• Cell volume: 1411.8 ± 1.2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No