Information card for entry 4129517

Structure parameters

• Formula: C19 H14 Fe2 O7
• Calculated formula: C19 H14 Fe2 O7
• SMILES: [Fe]123([C](C(=O)[C]45[Fe]6([C]4(=[CH2]6)C=C)([CH2]=5)(C#[O])(C#[O])C#[O])([C]1(=[CH2]3)C=C)=[CH2]2)(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: 9.8528 ± 0.0002 Å
• b: 16.628 ± 0.0002 Å
• c: 12.4642 ± 0.0002 Å
• α: 90°
• β: 108.765 ± 0.0008°
• γ: 90°
• Cell volume: 1933.5 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0347
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No