Information card for entry 4029461

Structure parameters

• Formula: C14 H19 Cl2 O P
• Calculated formula: C14 H19 Cl2 O P
• SMILES: [C@@H]12C3([C@@H]4[C@H]5C(CC(C1)C4)[C@@H]2CC(C3)C5)P(=O)(Cl)Cl
• 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: 6.547 ± 0.003 Å
• b: 14.435 ± 0.007 Å
• c: 7.735 ± 0.004 Å
• α: 90°
• β: 108.659 ± 0.018°
• γ: 90°
• Cell volume: 692.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No