Information card for entry 7111296

Structure parameters

• Chemical name: (S)-Tricarbonyl[eta6-4a,5,6,7,8,8a-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]67c(c(c(c([c]57[cH]4[cH]3[cH]2[cH]16)O[Si](C)(C)C(C)(C)C)CC)CC)OC
• 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: 10.4461 ± 0.0001 Å
• b: 10.4461 ± 0.0001 Å
• c: 39.4227 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3725.51 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No