Information card for entry 7042392

Structure parameters

• Formula: C54 H82 O4 P Sc
• Calculated formula: C54 H82 O4 P Sc
• SMILES: [Sc](OC(C)(C)CP(c1ccccc1)c1ccccc1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)[O]1CCCC1.CCCCCC
• 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: 11.4591 ± 0.0011 Å
• b: 23.029 ± 0.002 Å
• c: 19.604 ± 0.002 Å
• α: 90°
• β: 100.734 ± 0.003°
• γ: 90°
• Cell volume: 5082.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No