Information card for entry 1574152

Structure parameters

• Formula: C57.01 H77.01 K N O6 P S2
• Calculated formula: C57.0035 H77.004 K N O6 P S2
• Title of publication: Coordination isomerism in dioxophosphorane cyanides
• Authors of publication: Nasrullah, Ayu Afiqah; Zander, Edgar; Dankert, Fabian; Petrov, Andrey; Surkau, Jonas; Baráth, Eszter; Hering-Junghans, Christian
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6909 - 6917
• a: 12.4061 ± 0.0007 Å
• b: 40.667 ± 0.002 Å
• c: 22.5868 ± 0.0013 Å
• α: 90°
• β: 91.183 ± 0.003°
• γ: 90°
• Cell volume: 11393 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No