Information card for entry 2020797

Structure parameters

• Chemical name: Di-μ-chlorido-bis[(η^8^-cyclooctatetraene)(tetrahydrofuran-κ<i>O</i>)scandium(III)]
• Formula: C24 H32 Cl2 O2 Sc2
• Calculated formula: C24 H32 Cl2 O2 Sc2
• SMILES: [Sc]12345678([Cl][Sc]9%10%11%12%13%14%15([Cl]1)([O]1CCCC1)[CH]1=[CH]%15[CH]%14=[CH]%13[CH]%12=[CH]%11[CH]%10=[CH]91)([O]1CCCC1)[CH]1=[CH]8[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]21
• Title of publication: The dinuclear scandium(III) cyclooctatetraenyl chloride complex di-μ-chlorido-bis[(η^8^-cyclooctatetraene)(tetrahydrofuran-κ<i>O</i>)scandium(III)]
• Authors of publication: Zhou, Zheng; Greenough, Joshua; Wei, Zheng; Petrukhina, Marina A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 420 - 423
• a: 9.3324 ± 0.0005 Å
• b: 10.754 ± 0.0007 Å
• c: 12.2892 ± 0.0007 Å
• α: 90°
• β: 111.349 ± 0.002°
• γ: 90°
• Cell volume: 1148.72 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes