Information card for entry 7050140

Structure parameters

• Formula: C20 H22 Fe N2 O5
• Calculated formula: C20 H17 Fe N2 O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]8[cH]79)[c]1(c2cncnc2)[cH]3[cH]5[cH]6[cH]41.Oc1cc(O)cc([O-])c1.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: 7.997 ± 0.003 Å
• b: 14.278 ± 0.002 Å
• c: 17.219 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966.1 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No