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Information card for entry 1548464
Preview
Coordinates | 1548464.cif |
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Original paper (by DOI) | HTML |
Formula | C141 H111 B6 F60 O3 P3 |
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Calculated formula | C141 H111 B6 F60 O3 P3 |
SMILES | [P@]12(CCC(=[O][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC[P@]3(CCC(=[O][B](CC[P@@]4(CCC(=[O][B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]4(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]3(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.[P@@]12(CCC(=[O][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC[P@@]3(CCC(=[O][B](CC[P@]4(CCC(=[O][B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]4(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]3(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs. |
Authors of publication | Wang, Long; Dong, Shunxi; Daniliuc, Constantin G.; Liu, Lei; Grimme, Stefan; Knitsch, Robert; Eckert, Hellmut; Hansen, Michael Ryan; Kehr, Gerald; Erker, Gerhard |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 6 |
Pages of publication | 1544 - 1550 |
a | 12.2916 ± 0.0001 Å |
b | 38.2278 ± 0.0004 Å |
c | 34.996 ± 0.0004 Å |
α | 90° |
β | 90.268 ± 0.003° |
γ | 90° |
Cell volume | 16443.8 ± 0.3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1379 |
Residual factor for significantly intense reflections | 0.0834 |
Weighted residual factors for significantly intense reflections | 0.1772 |
Weighted residual factors for all reflections included in the refinement | 0.201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1548464.html
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