Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516399
Preview
Coordinates | 1516399.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H14 N5 Ni S4 |
---|---|
Calculated formula | C21 H14 N5 Ni S4 |
SMILES | C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.c1cccc[n+]1Cc1ccc(cc1)C |
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 | 12.123 ± 0.004 Å |
b | 26.446 ± 0.008 Å |
c | 7.389 ± 0.002 Å |
α | 90° |
β | 103.168 ± 0.004° |
γ | 90° |
Cell volume | 2306.7 ± 1.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0858 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.0815 |
Weighted residual factors for all reflections included in the refinement | 0.0891 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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/1516399.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.