Information card for entry 1574156

Structure parameters

• Formula: C57 H77 K N O7 P
• Calculated formula: C57 H77 K N O7 P
• 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: 10.4542 ± 0.0004 Å
• b: 20.5804 ± 0.0005 Å
• c: 25.3528 ± 0.0009 Å
• α: 90°
• β: 92.771 ± 0.003°
• γ: 90°
• Cell volume: 5448.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No