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Information card for entry 4120440
Preview
Coordinates | 4120440.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=C1)=C(C#N)C#N)C#N.[Cu]12([n]3cccc4cccc(c34)O1)[n]1cccc3cccc(c13)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 | 7.127 ± 0.005 Å |
b | 7.543 ± 0.005 Å |
c | 12.014 ± 0.005 Å |
α | 83.495 ± 0.005° |
β | 88.783 ± 0.005° |
γ | 67.724 ± 0.005° |
Cell volume | 593.6 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0301 |
Residual factor for significantly intense reflections | 0.0285 |
Weighted residual factors for significantly intense reflections | 0.0776 |
Weighted residual factors for all reflections included in the refinement | 0.0785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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