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Information card for entry 1506396
Preview
Coordinates | 1506396.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H11 Cu I N5 S4 |
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Calculated formula | C20 H11 Cu I N5 S4 |
SMILES | [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Ic1ccc(C[n+]2ccccc2)cc1 |
Title of publication | Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2]. |
Authors of publication | Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K. |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2005 |
Journal volume | 109 |
Journal issue | 35 |
Pages of publication | 16610 - 16615 |
a | 11.883 ± 0.002 Å |
b | 26.373 ± 0.005 Å |
c | 7.473 ± 0.0015 Å |
α | 90° |
β | 102.34 ± 0.03° |
γ | 90° |
Cell volume | 2287.9 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0506 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.072 |
Weighted residual factors for all reflections included in the refinement | 0.0741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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