Information card for entry 4066039

Structure parameters

• Chemical name: Tricarbonyl{[eta6-1,2,3,4,4a,8a]-1-tert-butyldimethylsiloxy-2,3-diethyl- 4-methoxy-7-[(E)-2'-phenylethylene]naphthalene}chromium(0)
• Formula: C32 H38 Cr O5 Si
• Calculated formula: C32 H38 Cr O5 Si
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6(O[Si](C)(C)C(C)(C)C)[c]1(CC)[c]2(CC)[c]3(OC)[c]14ccc(/C=C/c2ccccc2)c[c]561
• 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: 14.8276 ± 0.0004 Å
• b: 11.9847 ± 0.0003 Å
• c: 17.5574 ± 0.0005 Å
• α: 90°
• β: 104.178 ± 0.002°
• γ: 90°
• Cell volume: 3024.99 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No