Information card for entry 4129518

Structure parameters

• Formula: C15 H8 Cl2 Fe2 O7
• Calculated formula: C15 H8 Cl2 Fe2 O7
• SMILES: [Fe]123([C](Cl)(=[CH2]1)[C]2(=[CH2]3)C(=O)[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: 11.7552 ± 0.0002 Å
• b: 12.7186 ± 0.0003 Å
• c: 12.7193 ± 0.0003 Å
• α: 72.8865 ± 0.001°
• β: 88.6388 ± 0.0013°
• γ: 84.898 ± 0.0013°
• Cell volume: 1810.25 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0631
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No