Information card for entry 4029462

Structure parameters

• Formula: C26 H31 Cl2 O P
• Calculated formula: C26 H31 Cl2 O P
• SMILES: O=P(Cl)(C12CC34C5C67CC(C4)CC48C3C3(C9C5(C1)CC(C6)CC9(CC(C4)C3)C78)C2)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: 8.5927 ± 0.001 Å
• b: 12.5125 ± 0.0011 Å
• c: 9.8811 ± 0.0011 Å
• α: 90°
• β: 107.977 ± 0.013°
• γ: 90°
• Cell volume: 1010.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No