Information card for entry 7039484

Structure parameters

• Formula: C22 H18 Cr O8
• Calculated formula: C22 H18 Cr O8
• SMILES: [Cr](C#[O])(=C(OC)[C@H]1[C@H](c2occc2)[C@H](OC)C2=CC=CC=C[C@H]12)(C#[O])(C#[O])(C#[O])C#[O].[Cr](C#[O])(=C(OC)[C@@H]1[C@@H](c2occc2)[C@@H](OC)C2=CC=CC=C[C@@H]12)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Higher-order cyclization reactions of alkenyl Fischer carbene complexes: a new selective all-carbon [8 + 2] cyclization with 8-methoxyheptafulvene and computational mechanistic analysis.
• Authors of publication: García-Rodríguez, Jaime; González, Jairo; Santamaría, Javier; Suárez-Sobrino, Ángel L; Rodríguez, Miguel A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11353 - 11361
• a: 12.5048 ± 0.0002 Å
• b: 16.5248 ± 0.0003 Å
• c: 21.1589 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4372.26 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No