Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7028499
Preview
Coordinates | 7028499.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C73.5 H108 Cl3 N6 Ni3 O4.5 S3 |
---|---|
Calculated formula | C69 H96 N6 Ni3 O3 S3 |
SMILES | [Ni]123Oc4c(C(=[N]3CC([N]2=Cc2c(S1)c1c(S[Ni]35Oc6c(C(=[N]5CC([N]3=C1)(C)C)C)cc(cc6C(C)(C)C)C(C)(C)C)c1c2S[Ni]23Oc5c(C(=[N]3CC([N]2=C1)(C)C)C)cc(cc5C(C)(C)C)C(C)(C)C)(C)C)C)cc(cc4C(C)(C)C)C(C)(C)C |
Title of publication | A streamlined synthesis of extended thiophloroglucinol ligands and their trinuclear Ni(II)3 complexes. |
Authors of publication | Feldscher, Bastian; Theil, Hubert; Stammler, Anja; Bögge, Hartmut; Glaser, Thorsten |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 10 |
Pages of publication | 4102 - 4114 |
a | 12.1982 ± 0.0012 Å |
b | 13.1994 ± 0.0015 Å |
c | 24.094 ± 0.003 Å |
α | 87.884 ± 0.004° |
β | 83.96 ± 0.004° |
γ | 88.575 ± 0.004° |
Cell volume | 3854.3 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1005 |
Residual factor for significantly intense reflections | 0.0653 |
Weighted residual factors for significantly intense reflections | 0.1611 |
Weighted residual factors for all reflections included in the refinement | 0.177 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
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/7028499.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.