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Information card for entry 4306950
Preview
Coordinates | 4306950.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H54 Mn4 N34 O2 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4306950.html
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Users of the data should acknowledge the original authors of the
structural data.