Information card for entry 4086302

Structure parameters

• Formula: C12 H10 Fe O2
• Calculated formula: C12 H10 Fe O2
• SMILES: [Fe]1234(C5C=CC=C5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Synthesis and Structure of Chromium(VI) Nitrido Cyclopentadienyl Complexes
• Authors of publication: Billow, Brennan S.; Bemowski, Ross D.; DiFranco, Stephen A.; Staples, Richard J.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4567
• a: 12.522 ± 0.0016 Å
• b: 7.4596 ± 0.0009 Å
• c: 11.2323 ± 0.0014 Å
• α: 90°
• β: 98.154 ± 0.002°
• γ: 90°
• Cell volume: 1038.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No