Information card for entry 1570231

Structure parameters

• Formula: P4
• Calculated formula: P4
• SMILES: P12P3P1P23
• Title of publication: A new polymorph of white phosphorus at ambient conditions
• Authors of publication: Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 766 - 771
• a: 18.298 ± 0.002 Å
• b: 18.298 ± 0.002 Å
• c: 36.408 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12190 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 1
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No