Information card for entry 7050133

Structure parameters

• Formula: C32 H30 Fe2 N4 O4
• Calculated formula: C32 H30 Fe2 N4 O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]7[cH]89)[c]1(c2cncnc2)[cH]3[cH]4[cH]5[cH]61.OC(=O)CCC(=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: 9.755 ± 0.004 Å
• b: 8.478 ± 0.003 Å
• c: 17.791 ± 0.003 Å
• α: 90°
• β: 95.72 ± 0.02°
• γ: 90°
• Cell volume: 1464 ± 0.8 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: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No