Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4306951
Preview
| Coordinates | 4306951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H54 Mn4 N34 O2 |
|---|---|
| Calculated formula | C56 H54 Mn4 N34 O2 |
| SMILES | c1cccc2C3=[N]4[Mn]56([n]12)([n]1ccccc1c1n5[n](cn1)[Mn]125([n]7c(cccc7)c7n1[n]6cn7)[N]1=C(c6cccc[n]6[Mn]671([n]1ccccc1c1n6[n](cn1)[Mn]164([N](N3)=C(c3cccc[n]13)N)[n]1ccccc1c1n6[n]7cn1)N=N#N)N[N]2=C(c1cccc[n]51)N)N=N#N.OCC.OCC |
| Title of publication | In Situ Solvothermal Generation of 1,2,4-Triazolates and Related Compounds from Organonitrile and Hydrazine Hydrate: A Mechanism Study |
| Authors of publication | Lin Cheng; Wei-Xiong Zhang; Bao-Hui Ye; Jian-Bin Lin; Xiao-Ming Chen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 1135 - 1143 |
| a | 13.0013 ± 0.0007 Å |
| b | 13.2584 ± 0.0007 Å |
| c | 19.6224 ± 0.0008 Å |
| α | 90° |
| β | 111.617 ± 0.003° |
| γ | 90° |
| Cell volume | 3144.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179107 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69. |
4306951.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306951.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306951.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306951.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.