Information card for entry 7050137

Structure parameters

• Formula: C34 H26 Fe N2 O2
• Calculated formula: C34 H26 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cncnc1)[cH]1[cH]5[cH]6[cH]7[cH]81.Oc1c(c2ccccc2cc1)c1c(O)ccc2c1cccc2
• 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: 9.32 ± 0.004 Å
• b: 10.951 ± 0.005 Å
• c: 13.149 ± 0.004 Å
• α: 90°
• β: 99.32 ± 0.03°
• γ: 90°
• Cell volume: 1324.3 ± 0.9 ų
• Cell temperature: 296.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No