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Information card for entry 4023741
Preview
Coordinates | 4023741.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H44 S4 |
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Calculated formula | C38 H44 S4 |
SMILES | C1#CSCCCSC#Cc2cc(c(cc2CCC)C#CSCCCSC#Cc2cc(c1cc2CCC)CCC)CCC |
Title of publication | Macrocyclic Cyclophanes with Two and Three α,ω-Dichalcogena-1,4-diethynylaryl Units: Syntheses and Structural Properties |
Authors of publication | Daniel B. Werz; Felix R. Fischer; Stefan C. Kornmayer; Frank Rominger; Rolf Gleiter |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2008 |
Journal volume | 73 |
Pages of publication | 8021 - 8029 |
a | 13.1593 ± 0.0018 Å |
b | 9.17 ± 0.0013 Å |
c | 15.565 ± 0.002 Å |
α | 90° |
β | 114.261 ± 0.003° |
γ | 90° |
Cell volume | 1712.3 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0557 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1153 |
Weighted residual factors for all reflections included in the refinement | 0.1186 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
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/4023741.html
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