Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549181
Preview
Coordinates | 1549181.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H12 N6 O3 Pb2 S2 |
---|---|
Calculated formula | C16 H12 N6 O3 Pb2 S2 |
Title of publication | Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations |
Authors of publication | Mahmoudi, Ghodrat; Seth, Saikat Kumar; Bauzá, Antonio; Zubkov, Fedor I.; Gurbanov, Atash V.; White, Jonathan; Stilinović, Vladimir; Doert, Thomas; Frontera, Antonio |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 20 |
Pages of publication | 2812 |
a | 8.5997 ± 0.0009 Å |
b | 10.9376 ± 0.0007 Å |
c | 11.7938 ± 0.0012 Å |
α | 72.684 ± 0.007° |
β | 80.451 ± 0.009° |
γ | 82.758 ± 0.007° |
Cell volume | 1040.9 ± 0.17 Å3 |
Cell temperature | 130 ± 0.1 K |
Ambient diffraction temperature | 130 ± 0.1 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 | 0.0285 |
Residual factor for significantly intense reflections | 0.0249 |
Weighted residual factors for significantly intense reflections | 0.0555 |
Weighted residual factors for all reflections included in the refinement | 0.0574 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
229046 (current) | 2019-11-17 | cif/ Updating files of 1549180, 1549181, 1549182, 1549183 Original log message: Adding full bibliography for 1549180--1549183.cif. |
1549181.cif |
207212 | 2018-04-04 | cif/ Adding structures of 1549180, 1549181, 1549182, 1549183 via cif-deposit CGI script. |
1549181.cif |
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.