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Information card for entry 4502076
Preview
Coordinates | 4502076.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H32 N12 O16 Zr |
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Calculated formula | C36 H32 N12 O16 Zr |
SMILES | Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(O4)=O |
Title of publication | Driving the Assembling of Zirconium Tetraoxalate Metallotectons and Benzimidazolium Cations: From Three Dimensional Hydrogen-Bonded Compact Architectures to Open-Frameworks |
Authors of publication | Mouchaham, Georges; Roques, Nans; Imaz, Inhar; Duhayon, Carine; Sutter, Jean-Pascal |
Journal of publication | Crystal Growth & Design |
Year of publication | 2010 |
Journal volume | 10 |
Journal issue | 11 |
Pages of publication | 4906 |
a | 9.8737 ± 0.0003 Å |
b | 11.1192 ± 0.0003 Å |
c | 18.7391 ± 0.0005 Å |
α | 81.793 ± 0.002° |
β | 77.675 ± 0.002° |
γ | 83.556 ± 0.002° |
Cell volume | 1982.2 ± 0.1 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0452 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for all reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0329 |
Weighted residual factors for all reflections included in the refinement | 0.0317 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
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/4502076.html
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Users of the data should acknowledge the original authors of the
structural data.