Information card for entry 4066898

Structure parameters

• Formula: C16 H12 Fe O2 Se
• Calculated formula: C16 H12 Fe O2 Se
• SMILES: [Fe]1234([Se]C#Cc5ccc(cc5)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Alkynyl Selenolate Complexes of Iron, Nickel, and Molybdenum
• Authors of publication: Caldwell, Lorraine M.; Hill, Anthony F.; Hulkes, Alexander G.; McQueen, Caitlin M. A.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6350
• a: 6.7194 ± 0.0005 Å
• b: 8.6243 ± 0.0011 Å
• c: 13.679 ± 0.003 Å
• α: 105.948 ± 0.01°
• β: 97.141 ± 0.011°
• γ: 96.818 ± 0.009°
• Cell volume: 746.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No