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Information card for entry 7201792
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7201792.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I- azabicyclo(4.2.0) octan-8-one,7-hydroxy-7-phenyl clathrate |
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Chemical name | 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I-azabicyclo[4.2.0] octan-8-one,7-hydroxy-7-phenyl clathrate |
Formula | C54 H48 N2 O8 |
Calculated formula | C54 H48 N2 O8 |
SMILES | N12C(=O)[C@](c3ccccc3)(O)[C@H]1COCC2.OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.N12C(=O)[C@](O)(c3ccccc3)[C@@H]1COCC2 |
Title of publication | Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and 1-(phenylglyoxylyl)piperidine in solid supramolecular systems |
Authors of publication | Lavy, Tali; Sheynin, Yana; Sparkes, Hazel A.; Howard, Judith A. K.; Kaftory, Menahem |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 6 |
Pages of publication | 734 |
a | 6.201 ± 0.0003 Å |
b | 26.667 ± 0.0012 Å |
c | 14.197 ± 0.0008 Å |
α | 90° |
β | 105.012 ± 0.0017° |
γ | 90° |
Cell volume | 2267.5 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.2152 |
Residual factor for significantly intense reflections | 0.0948 |
Weighted residual factors for significantly intense reflections | 0.2364 |
Weighted residual factors for all reflections included in the refinement | 0.2653 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
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/7201792.html
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