Information card for entry 7250278

Structure parameters

• Formula: C21 H18 N9 Nd S3
• Calculated formula: C21 H18 N9 Nd S3
• Title of publication: Improvement of electronic structure calculations for the interpretation of emission spectrum of NdIII complexes
• Authors of publication: Gil, Yolimar; Maldonado, María José; Costa de Santana, Ricardo; Vega, Andres; Fuentealba, Pablo; Aravena, Daniel
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 7.9319 ± 0.0004 Å
• b: 12.9305 ± 0.0007 Å
• c: 13.0436 ± 0.0007 Å
• α: 100.991 ± 0.001°
• β: 98.039 ± 0.001°
• γ: 103.863 ± 0.001°
• Cell volume: 1250.61 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No