Information card for entry 7203699

Structure parameters

• Common name: N,N'-bis(2-hydroxyethyl)ferrocene 1,1-dicarboxamide
• Chemical name: N,N'-bis(2-hydroxyethyl)ferrocene 1,1-dicarboxamide
• Formula: C16 H20 Fe N2 O4
• Calculated formula: C16 H20 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCCO)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)NCCO
• 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: 9.0886 ± 0.0002 Å
• b: 10.0348 ± 0.0001 Å
• c: 16.761 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.64 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No