Information card for entry 4129516

Structure parameters

• Formula: C19 H20 Cl2 Fe2 O7 Si
• Calculated formula: C19 H20 Cl2 Fe2 O7 Si
• SMILES: [Fe]123([CH2]=[C]1(Cl)[C]2(=[CH2]3)C(O)(C[Si](C)(C)C)[C]12[Fe]3([CH2]=1)([C]2(Cl)=[CH2]3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: [5]Radialene.
• Authors of publication: Mackay, Emily G.; Newton, Christopher G.; Toombs-Ruane, Henry; Lindeboom, Erik Jan; Fallon, Thomas; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 46
• Pages of publication: 14653 - 14659
• a: 7.0359 ± 0.0001 Å
• b: 18.8613 ± 0.0003 Å
• c: 17.5169 ± 0.0003 Å
• α: 90°
• β: 91.7918 ± 0.0008°
• γ: 90°
• Cell volume: 2323.46 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No