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Information card for entry 7151426
Preview
Coordinates | 7151426.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p- dimethoxybenzene complex |
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Formula | C64 H32 N14 O2 S4 |
Calculated formula | C64 H32 N14 O2 S4 |
SMILES | c1(ccc(c2ccc(n2c2ccccc2)c2sc(cc2)C(=C(C#N)C#N)C#N)s1)C(=C(C#N)C#N)C#N.O(c1ccc(OC)cc1)C.C(#N)C(=C(c1ccc(c2ccc(n2c2ccccc2)c2sc(cc2)C(=C(C#N)C#N)C#N)s1)C#N)C#N |
Title of publication | Formation of gold-like metal-lustrous inclusion crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an electron-donating aromatic guest |
Authors of publication | Ogura, Katsuyuki; Zhao, Rui; Mizuoka, Takashi; Akazome, Motohiro; Matsumoto, Shoji |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2003 |
Journal volume | 1 |
Journal issue | 21 |
Pages of publication | 3845 |
a | 9.829 ± 0.005 Å |
b | 27.691 ± 0.01 Å |
c | 12.488 ± 0.007 Å |
α | 90° |
β | 125.32 ± 0.06° |
γ | 90° |
Cell volume | 2773 ± 3 Å3 |
Cell temperature | 298 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.064 |
Residual factor for significantly intense reflections | 0.045 |
Weighted residual factors for all reflections | 0.091 |
Weighted residual factors for significantly intense reflections | 0.088 |
Weighted residual factors for all reflections included in the refinement | 0.089 |
Goodness-of-fit parameter for all reflections | 1.568 |
Goodness-of-fit parameter for significantly intense reflections | 1.004 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 1.54178 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/7151426.html
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structural data.