Information card for entry 1573854

Structure parameters

• Formula: C97 H146 B2 Ca2 N4
• Calculated formula: C97 H146 B2 Ca2 N4
• Title of publication: Tuning the selectivity of P₄ reduction at alkaline-earth metal centres.
• Authors of publication: Thum, Stefan; Townrow, Oliver P. E.; Langer, Jens; Harder, Sjoerd
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 4528 - 4536
• a: 12.7375 ± 0.0002 Å
• b: 16.5295 ± 0.0003 Å
• c: 21.8122 ± 0.0003 Å
• α: 106.025 ± 0.002°
• β: 90.612 ± 0.001°
• γ: 98.438 ± 0.002°
• Cell volume: 4359.87 ± 0.13 ų
• Cell temperature: 99.97 ± 0.16 K
• Ambient diffraction temperature: 99.97 ± 0.16 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: 0.0555
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No