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Information card for entry 4306946
Preview
| Coordinates | 4306946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H56 Mn4 N28 O2 S4 |
|---|---|
| Calculated formula | C56 H56 Mn4 N28 O2 S4 |
| SMILES | [n]12ccccc1C1=[N]3[Mn]42([n]2ccccc2C2=[N]4[Mn]45([n]6ccccc6C6=[N]4[Mn]478([N]9=C(c%10cccc[n]%10[Mn]%1039([N](N1)=C(c1cccc[n]%101)N)N=C=S)N[N]4=C(c1cccc[n]71)N)[N](=C(c1cccc[n]81)N)N6)([N](N2)=C(c1cccc[n]51)N)N=C=S)(N=C=S)N=C=S.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 | 25.738 ± 0.002 Å |
| b | 14.9871 ± 0.0014 Å |
| c | 18.8759 ± 0.0018 Å |
| α | 90° |
| β | 121.038 ± 0.002° |
| γ | 90° |
| Cell volume | 6238.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1742 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306946.cif |
| 179107 | 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. |
4306946.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306946.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306946.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306946.cif |
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Users of the data should acknowledge the original authors of the
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