Information card for entry 4078358

Structure parameters

• Formula: C17 H21 Fe N O3
• Calculated formula: C17 H21 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@@H](C(C)C)C(=O)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: The Isocyanate Route to Cyclopentadienyl-Carboxamide- and Cyclopentadienyl-Amino Ester-Substituted Metallocene Complexes
• Authors of publication: Oberhoff, Markus; Duda, Lothar; Karl, Jörn; Mohr, Roland; Erker, Gerhard; Fröhlich, Roland; Grehl, Matthias
• Journal of publication: Organometallics
• Year of publication: 1996
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4005
• a: 10.084 ± 0.002 Å
• b: 11.182 ± 0.002 Å
• c: 14.364 ± 0.003 Å
• α: 90°
• β: 92.2 ± 0.02°
• γ: 90°
• Cell volume: 1618.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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 all reflections: 0.1982
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1552
• Weighted residual factors for significantly intense reflections: 0.113
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No