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Information card for entry 4036657
Preview
Coordinates | 4036657.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H58 O2 |
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Calculated formula | C96 H58 O2 |
SMILES | c12cc3cc(c1)C#Cc1cccc4c1cc1c(c4)cccc1C#Cc1cc(cc(c1)C#Cc1c4cc5c(C#C2)cccc5cc4ccc1)C#Cc1c2cc4c(C#C3)cccc4cc2ccc1.O=C(Cc1ccccc1)Cc1ccccc1.O=C(Cc1ccccc1)Cc1ccccc1 |
Title of publication | Anthraphane: An Anthracene-Based, Propeller-Shaped D(3h)-Symmetric Hydrocarbon Cyclophane and Its Layered Single Crystal Structures. |
Authors of publication | Servalli, Marco; Trapp, Nils; Wörle, Michael; Klärner, Frank-Gerrit |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 6 |
Pages of publication | 2572 - 2580 |
a | 15.1984 ± 0.0006 Å |
b | 15.6148 ± 0.0006 Å |
c | 17.8003 ± 0.0007 Å |
α | 75.887 ± 0.003° |
β | 67.008 ± 0.003° |
γ | 61.703 ± 0.002° |
Cell volume | 3415.1 ± 0.2 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0871 |
Residual factor for significantly intense reflections | 0.0619 |
Weighted residual factors for significantly intense reflections | 0.1678 |
Weighted residual factors for all reflections included in the refinement | 0.188 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036657.html
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