Information card for entry 4323524

Structure parameters

• Chemical name: R,S-ferroceno[2,3,a]inden-1-one
• Formula: C17 H12 Fe O
• Calculated formula: C17 H12 Fe O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]12[cH]5[cH]6[cH]7[c]81c1ccccc1C2=O
• Title of publication: Bonding, Hyperfine Interactions, and Lattice Dynamics of Cationic and Neutral Ferrocenyl-Substituted Allylic and Cumulenic Compounds
• Authors of publication: Rolfe H. Herber; Benno Bildstein; Peter Denifl; Herwig Schottenberger
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 3586 - 3594
• a: 9.293 ± 0.002 Å
• b: 10.837 ± 0.002 Å
• c: 13.457 ± 0.003 Å
• α: 90°
• β: 108.41 ± 0.03°
• γ: 90°
• Cell volume: 1285.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.1581
• Weighted residual factors for significantly intense reflections: 0.1394
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No