Information card for entry 1571189

Structure parameters

• Common name: Di-tert-butyldiphosphatetrahedrane
• Formula: C10 H18 P2
• Calculated formula: C10 H18 P2
• SMILES: P12P3C1(C23C(C)(C)C)C(C)(C)C
• Title of publication: Structure and photochemistry of di-<i>tert</i>-butyldiphosphatetrahedrane.
• Authors of publication: Hierlmeier, Gabriele; Kutta, Roger Jan; Coburger, Peter; Stammler, Hans-Georg; Schwabedissen, Jan; Mitzel, Norbert W.; Dimitrova, Maria; Berger, Raphael J. F.; Nuernberger, Patrick; Wolf, Robert
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5596 - 5603
• a: 6.148 ± 0.0004 Å
• b: 11.2791 ± 0.0007 Å
• c: 8.6416 ± 0.0006 Å
• α: 90°
• β: 98.935 ± 0.006°
• γ: 90°
• Cell volume: 591.97 ± 0.07 ų
• Cell temperature: 94 ± 0.1 K
• Ambient diffraction temperature: 94 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No