Information card for entry 7203698

Structure parameters

• Common name: N-(2-hydroxyethyl)ferrocene carboxamide
• Chemical name: N-(2-hydroxyethyl)ferrocene carboxamide
• Formula: C13 H15 Fe N O2
• Calculated formula: C13 H15 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCCO)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Preparation and hydrogen bonding in ferrocenecarboxamides substituted with 2-hydroxyethyl groups at the amide nitrogen atoms
• Authors of publication: Petr Štěpnička; Ivana Císařová
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 37
• a: 10.0685 ± 0.0002 Å
• b: 12.7121 ± 0.0003 Å
• c: 10.079 ± 0.0002 Å
• α: 90°
• β: 115.515 ± 0.001°
• γ: 90°
• Cell volume: 1164.22 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No