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Information card for entry 8106574
Preview
Coordinates | 8106574.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H20 Mn N6 O7 |
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Calculated formula | C20 H20 Mn N6 O7 |
SMILES | [Mn]123([n]4[nH]ccc4C(=O)O2)([n]2[nH]ccc2C(=O)O3)[n]2cccc3c2c2[n]1cccc2cc3.O.O.O |
Title of publication | Crystal structure of (1,10-phenanthroline-κ2 N,N′)-bis(1H-pyrazole-3-carboxylato-κ2 N,O)manganese(II) trihydrate, C20H20N6O7Mn |
Authors of publication | Lei, Lü; Rudan, Huang |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2017 |
Journal volume | 232 |
Journal issue | 3 |
Pages of publication | 473 - 475 |
a | 10.317 ± 0.0009 Å |
b | 13.1061 ± 0.0012 Å |
c | 17.6919 ± 0.0015 Å |
α | 90° |
β | 108.231 ± 0.003° |
γ | 90° |
Cell volume | 2272.1 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0824 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.0853 |
Weighted residual factors for all reflections included in the refinement | 0.1058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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280580 (current) | 2023-01-25 | cif/ Adding structures of 8106574 via cif-deposit CGI script. |
8106574.cif |
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