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Information card for entry 7005576
Preview
Coordinates | 7005576.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C74 H88 B2 Cl6 D2 N Na O10 S2 |
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Calculated formula | C74 H90 B2 Cl6 N Na O10 S2 |
SMILES | [Na]123456[O]7CCOCCOCC[S+](N=S8CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC8)CCOCC[O]1CC7.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | Sulfimidation‒a new and versatile strategy for the post ring-closure derivatisation of mixed thia/oxa crowns. |
Authors of publication | Elsegood, Mark R. J.; Kelly, Paul F.; Reid, Gillian; Staniland, Paul M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 17 |
Pages of publication | 1665 - 1667 |
a | 13.6709 ± 0.0006 Å |
b | 14.251 ± 0.0007 Å |
c | 22.0061 ± 0.001 Å |
α | 95.678 ± 0.002° |
β | 98.668 ± 0.002° |
γ | 114.616 ± 0.002° |
Cell volume | 3790.3 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.117 |
Residual factor for significantly intense reflections | 0.0719 |
Weighted residual factors for significantly intense reflections | 0.1948 |
Weighted residual factors for all reflections included in the refinement | 0.2376 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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