Information card for entry 2231553

Structure parameters

• Chemical name: Diaquatris[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1- olato]neodymium(III) acetonitrile monosolvate
• Formula: C26 H19 F9 N Nd O8 S3
• Calculated formula: C26 H19 F9 N Nd O8 S3
• Title of publication: Diaquatris[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]neodymium(III) acetonitrile monosolvate
• Authors of publication: Barber, Patrick S.; de Bettencourt-Dias, Ana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1188 - m1189
• a: 11.2381 ± 0.0001 Å
• b: 12.5467 ± 0.0001 Å
• c: 13.3618 ± 0.0001 Å
• α: 66.038 ± 0.001°
• β: 68.586 ± 0.001°
• γ: 71.955 ± 0.001°
• Cell volume: 1573.66 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No