Information card for entry 1571190

Structure parameters

• Formula: C51 H83 N3 O6 P6
• Calculated formula: C51 H83 N3 O6 P6
• SMILES: P12P(C(=C1C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N(C(=O)[C@H]21)C.C(CC)CCC
• 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: 7.7927 ± 0.0001 Å
• b: 27.0421 ± 0.0003 Å
• c: 26.5278 ± 0.0002 Å
• α: 90°
• β: 96.253 ± 0.001°
• γ: 90°
• Cell volume: 5556.97 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No