Information card for entry 7250877

Structure parameters

• Formula: C25 H28 Cl Ir N2
• Calculated formula: C25 H28 Cl Ir N2
• Title of publication: (De)coding SABRE of [1-13C]Pyruvate
• Authors of publication: Mamone, Salvatore; Floreani, Federico; Faramawy, Ahmed; Graiff, Claudia; Franco, Lorenzo; Ruzzi, Marco; Tubaro, Cristina; Stevanato, Gabriele
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 15.9662 ± 0.0005 Å
• b: 10.4241 ± 0.0003 Å
• c: 13.3013 ± 0.0004 Å
• α: 90°
• β: 93.245 ± 0.001°
• γ: 90°
• Cell volume: 2210.23 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No