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Information card for entry 4029463
Preview
Coordinates | 4029463.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H27 Cl2 O P |
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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 Å3 |
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 |
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