Information card for entry 7050136

Structure parameters

• Formula: C32 H30 Fe2 N4 O4 S
• Calculated formula: C32 H30 Fe2 N4 O4 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cncnc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[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.S(CC(=O)O)CC(=O)O
• 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: 7.406 ± 0.003 Å
• b: 19.131 ± 0.007 Å
• c: 20.727 ± 0.003 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 2934.1 ± 1.7 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No