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Information card for entry 7202392
Preview
Coordinates | 7202392.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H52 N6 O12 S4 |
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Calculated formula | C48 H52 N6 O12 S4 |
SMILES | c12ccc3c4c1c(ccc4C(=O)N(C3=O)C1=CC(=O)NC(=O)N1)C(=O)N(C2=O)C1NC(=O)NC(=O)C=1.c1ccccc1.c1ccccc1.CS(C)=O.S(=O)(C)C.c1ccccc1.CS(C)=O.CS(C)=O |
Title of publication | Hydrogen-bonding tectons for the construction of bimolecular framework materials |
Authors of publication | Hamblin, Jacqueline; Argent, Stephen P.; Blake, Alexander J.; Wilson, Claire; Champness, Neil R. |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 1782 |
a | 9.5846 ± 0.0012 Å |
b | 10.1883 ± 0.0013 Å |
c | 14.561 ± 0.002 Å |
α | 88.801 ± 0.002° |
β | 81.921 ± 0.002° |
γ | 63.489 ± 0.002° |
Cell volume | 1258.3 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0643 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.119 |
Weighted residual factors for all reflections included in the refinement | 0.1263 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
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/7202392.html
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Users of the data should acknowledge the original authors of the
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