Information card for entry 4029463

Structure parameters

• Formula: C22 H27 Cl2 O P
• Calculated formula: C22 H27 Cl2 O P
• SMILES: P(=O)(Cl)(Cl)C12C[C@H]3[C@H]4C5(C1)CC1[C@H]6[C@@H]7C8([C@@H]4[C@@H]1CC(C6)C8)CC3[C@@H]([C@H]57)C2
• Title of publication: Selective preparation of diamondoid phosphonates.
• Authors of publication: Fokin, Andrey A.; Yurchenko, Raisa I.; Tkachenko, Boryslav A.; Fokina, Natalie A.; Gunawan, Maria A.; Poinsot, Didier; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Serafin, Michael; Cattey, Hélène; Hierso, Jean-Cyrille; Schreiner, Peter R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5369 - 5373
• a: 13.7657 ± 0.001 Å
• b: 6.5028 ± 0.0006 Å
• c: 20.58 ± 0.0014 Å
• α: 90°
• β: 91.615 ± 0.008°
• γ: 90°
• Cell volume: 1841.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No