Information card for entry 4060356

Structure parameters

• Formula: C16 H14 Fe
• Calculated formula: C16 H14 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=C\C=C/C#C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: X-ray and 13C NMR studies on a Ru(IV) allyl complex. An explanation for the observed control of regioselectivity in allylic alkylation chemistry.
• Authors of publication: R. Hermatschweiler; I. Fernandez; P. S. Pregosin; E. Watson; A. Albinati; S. Rizzato; L. F. Veiros; M. J. Calhorda
• Journal of publication: Organometallics
• Year of publication: 2005
• a: 14.1566 ± 0.0017 Å
• b: 7.6311 ± 0.0009 Å
• c: 11.8956 ± 0.0014 Å
• α: 90°
• β: 103.094 ± 0.002°
• γ: 90°
• Cell volume: 1251.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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