Information card for entry 7042390

Structure parameters

• Formula: C58 H76 Cl O3 P Rh Sc
• Calculated formula: C58 H76 Cl O3 P Rh Sc
• SMILES: Cc1ccccc1.[Rh]1234([Cl][Sc](OC(C)(C)C[P]1(c1ccccc1)c1ccccc1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2
• Title of publication: Frustrated Lewis pair behavior of a neutral scandium complex.
• Authors of publication: Chang, Kejian; Xu, Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4514 - 4517
• a: 13.3905 ± 0.001 Å
• b: 21.2638 ± 0.0013 Å
• c: 19.9069 ± 0.0014 Å
• α: 90°
• β: 109.581 ± 0.008°
• γ: 90°
• Cell volume: 5340.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No