Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4306950
Preview
| Coordinates | 4306950.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]1n2c(c7cccc[n]7[Mn]782([N]2=C(c9cccc[n]9[Mn]9%102([n]2n%11[Mn]%124([N](N3)=C(c3[n]%12cccc3)N)([n]3ccccc3c%11nc2C)[n]2c(C)nc(c3cccc[n]93)n%102)N=N#N)N[N]7=C(c2cccc[n]82)N)[n]2n6c(c3cccc[n]53)nc2C)nc1C)N=N#N.O.O |
| 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 | 12.4385 ± 0.0011 Å |
| b | 16.8446 ± 0.0015 Å |
| c | 18.7956 ± 0.0013 Å |
| α | 90° |
| β | 131.062 ± 0.004° |
| γ | 90° |
| Cell volume | 2969.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0796 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1736 |
| Weighted residual factors for all reflections included in the refinement | 0.1842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4306950.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306950.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306950.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306950.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.