Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4317389
Preview
| Coordinates | 4317389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H56 I N12 Na |
|---|---|
| Calculated formula | C44 H56 I N12 Na |
| SMILES | [I-].c1(C)cc(C)[n]2n1C(n1c(cc(C)[n]13)C)n1c(C)cc(C)[n]1[Na]1423[n]2(nc(C)cc2C)C(n2[n]1c(C)cc2C)n1[n]4c(C)cc1C.c1ccccc1.c1ccccc1 |
| Title of publication | Syntheses and Solid State Structures of Tris(pyrazolyl)methane Complexes of Sodium, Potassium, Calcium, and Strontium: Comparison of Structures with Analogous Complexes of Lead(II) |
| Authors of publication | Daniel L. Reger; Christine A. Little; Mark D. Smith; Arnold L. Rheingold; Louise M. Liable-Sands; Glen P. A. Yap; Ilia A. Guzei |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 19 - 27 |
| a | 10.7483 ± 0.0008 Å |
| b | 10.7483 ± 0.0008 Å |
| c | 35.395 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3541.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179253 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/73. |
4317389.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317389.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317389.cif |
| 11868 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4317389 via cif-deposit CGI script. |
4317389.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.