Information card for entry 7111295

Structure parameters

• Chemical name: Tricarbonyl[eta6-1,2,3,4,4a,8a-1-tert.butyldimethylsilyloxy-2,3-diethyl-4-methoxynaphthalene]chromium(0)
• Formula: C24 H32 Cr O5 Si
• Calculated formula: C24 H32 Cr O5 Si
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([c]1([c]2([c]3([c]14cccc[c]561)OC)CC)CC)O[Si](C)(C)C(C)(C)C
• Title of publication: Controlled haptotropic rearrangements ‒ towards a stereospecific molecular switch based on chiral arene chromium complexes
• Authors of publication: Jahr, Holger C.; Nieger, Martin; Heinz Dötz, Karl
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2866 - 2867
• a: 11.4329 ± 0.0003 Å
• b: 12.405 ± 0.0003 Å
• c: 18.1159 ± 0.0005 Å
• α: 90°
• β: 106.186 ± 0.001°
• γ: 90°
• Cell volume: 2467.45 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No