Information card for entry 4066041

Structure parameters

• Formula: C32 H38 Cr O5 Si
• Calculated formula: C32 H38 Cr O5 Si
• SMILES: [Cr]12345([c]6([c]1([c]2([c]3([c]14[c]56cc(cc1)/C=C/c1ccccc1)OC)CC)CC)O[Si](C)(C)C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration
• Authors of publication: Hegele, Peter; Santhamma, Bindu; Schnakenburg, Gregor; Fröhlich, Roland; Kataeva, Olga; Nieger, Martin; Kotsis, Konstantinos; Neese, Frank; Dötz, Karl Heinz
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6172
• a: 14.898 ± 0.001 Å
• b: 12.022 ± 0.001 Å
• c: 17.71 ± 0.001 Å
• α: 90°
• β: 104.62 ± 0.01°
• γ: 90°
• Cell volume: 3069.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No