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Information card for entry 1506394
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1506394.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H11 I N5 Ni S4 |
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Calculated formula | C20 H11 I N5 Ni S4 |
SMILES | [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)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 | 7.3869 ± 0.0015 Å |
b | 11.886 ± 0.002 Å |
c | 26.181 ± 0.005 Å |
α | 88.57 ± 0.03° |
β | 87.29 ± 0.03° |
γ | 77.27 ± 0.03° |
Cell volume | 2239.4 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2983 |
Residual factor for significantly intense reflections | 0.2484 |
Weighted residual factors for significantly intense reflections | 0.5275 |
Weighted residual factors for all reflections included in the refinement | 0.5586 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.489 |
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/1506394.html
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Users of the data should acknowledge the original authors of the
structural data.