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Information card for entry 7224635
Preview
Coordinates | 7224635.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H57 N7 O3 |
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Calculated formula | C46 H55.5 N6.5 O3 |
SMILES | Oc1c2C=N[C@H]3[C@H](N=Cc4c(O)c(C=N[C@H]5[C@H](N=Cc6c(O)c(C=N[C@H]7[C@H](N=Cc1cc(c2)C)CCCC7)cc(c6)C)CCCC5)cc(c4)C)CCCC3.N#CC.Oc1c2C=N[C@@H]3[C@@H](N=Cc4c(O)c(C=N[C@@H]5[C@@H](N=Cc6c(O)c(C=N[C@@H]7[C@@H](N=Cc1cc(c2)C)CCCC7)cc(c6)C)CCCC5)cc(c4)C)CCCC3.N#CC |
Title of publication | Unexpected narcissistic self-sorting at molecular and supramolecular levels in racemic chiral calixsalens |
Authors of publication | Petryk, Małgorzata; Biniek, Katarzyna; Janiak, Agnieszka; Kwit, Marcin |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 26 |
Pages of publication | 4996 |
a | 14.1389 ± 0.0002 Å |
b | 20.7594 ± 0.0002 Å |
c | 32.7591 ± 0.0004 Å |
α | 90° |
β | 100.665 ± 0.001° |
γ | 90° |
Cell volume | 9449.2 ± 0.2 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0632 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for significantly intense reflections | 0.1496 |
Weighted residual factors for all reflections included in the refinement | 0.1562 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7224635.html
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Users of the data should acknowledge the original authors of the
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