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Information card for entry 4120441
Preview
Coordinates | 4120441.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H16 Cu N6 O2 |
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Calculated formula | C30 H16 Cu N6 O2 |
SMILES | N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.[Cu]12([n]3cccc4c3c(ccc4)O1)[n]1cccc3c1c(ccc3)O2 |
Title of publication | Oriented Single-Crystal-to-Single-Crystal Phase Transition with Dramatic Changes in the Dimensions of Crystals. |
Authors of publication | Liu, Guangfeng; Liu, Jie; Liu, Yang; Tao, Xutang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 2 |
Pages of publication | 590 - 593 |
a | 8.035 ± 0.0005 Å |
b | 8.2606 ± 0.0006 Å |
c | 9.7665 ± 0.0007 Å |
α | 77.26 ± 0.001° |
β | 73.554 ± 0.001° |
γ | 78.132 ± 0.001° |
Cell volume | 599.26 ± 0.07 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0257 |
Residual factor for significantly intense reflections | 0.0253 |
Weighted residual factors for significantly intense reflections | 0.076 |
Weighted residual factors for all reflections included in the refinement | 0.0764 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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