Information card for entry 4129519

Structure parameters

• Formula: C15 H8 Fe2 O7
• Calculated formula: C15 H8 Fe2 O7
• SMILES: C1(=O)[C]23[C]4(=[CH2][Fe]34([CH2]=2)(C#[O])(C#[O])C#[O])[C]23[C]41=[CH2][Fe]34([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: 19.1564 ± 0.0004 Å
• b: 7.3931 ± 0.0001 Å
• c: 11.2579 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.4 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No