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Information card for entry 1504810
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1504810.cif |
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Original paper (by DOI) | HTML |
Formula | C45 H29 N O4 |
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Calculated formula | C45 H29 N O4 |
SMILES | C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1Oc1ccccc1)c1ccccc1.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1Oc1ccccc1)c1ccccc1 |
Title of publication | A rigid molecular balance for measuring face-to-face arene-arene interactions. |
Authors of publication | Carroll, William R.; Pellechia, Perry; Shimizu, Ken D. |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 16 |
Pages of publication | 3547 - 3550 |
a | 10.2613 ± 0.0008 Å |
b | 11.3569 ± 0.0008 Å |
c | 14.5224 ± 0.0011 Å |
α | 103.388 ± 0.001° |
β | 105.69 ± 0.002° |
γ | 92.69 ± 0.002° |
Cell volume | 1574.2 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0601 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections included in the refinement | 0.0696 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1504810.html
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.