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Information card for entry 1516401
Preview
Coordinates | 1516401.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H15 N6 Ni S4 |
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Calculated formula | C21 H15 N6 Ni S4 |
SMILES | [Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cc(cc[n+]1Cc1ccc(cc1)C)N |
Title of publication | Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase. |
Authors of publication | Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2009 |
Journal volume | 113 |
Journal issue | 24 |
Pages of publication | 8278 - 8283 |
a | 7.311 ± 0.003 Å |
b | 12.252 ± 0.005 Å |
c | 28.68 ± 0.011 Å |
α | 91.557 ± 0.004° |
β | 92.682 ± 0.004° |
γ | 104.625 ± 0.006° |
Cell volume | 2481 ± 1.7 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 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 | 0.1043 |
Residual factor for significantly intense reflections | 0.0717 |
Weighted residual factors for significantly intense reflections | 0.1821 |
Weighted residual factors for all reflections included in the refinement | 0.1945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1516401.html
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