Information card for entry 8101023

Structure parameters

• Common name: Methyl ferrocene monocarboxylate
• Formula: C12 H12 Fe O2
• Calculated formula: C12 H12 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OC
• Title of publication: Crystal structure of methyl ferrocenemonocarboxylate, [Fe(C~5~H~5~) (C~5~H~4~C~2~O~2~H~3~)]
• Authors of publication: Beck, Wolfgang; Woisetschläger, Oliver E.; Mayer, Peter
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 3
• Pages of publication: 403 - 404
• a: 16.0635 ± 0.0014 Å
• b: 5.925 ± 0.0003 Å
• c: 23.105 ± 0.002 Å
• α: 90°
• β: 108.788 ± 0.01°
• γ: 90°
• Cell volume: 2081.9 ± 0.3 ų
• Cell temperature: 200 ± 3 K
• Ambient diffraction temperature: 200 ± 3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No