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Information card for entry 4070230
Preview
Coordinates | 4070230.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H40 Mn2 N2 O8 |
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Calculated formula | C52 H40 Mn2 N2 O8 |
SMILES | [Mn]123([n]4c[n]5[Mn]67([C]8(=[C]6(C=CC=C8)C7(c6ccccc6)c6ccccc6)c5cc4[C]41=[C]2(C=CC=C4)C3(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].O(C)CCOC |
Title of publication | Radical Anions of Metallo-organic Diazines: Structural, Spectroscopic, and Theoretical Investigation of a Pyrazyl Radical Anion |
Authors of publication | Choua, Sylvie; Djukic, Jean-Pierre; Dalléry, Jérôme; Welter, Richard; Turek, Philippe; Ricard, Louis |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 21 |
Pages of publication | 6194 |
a | 12.806 ± 0.0002 Å |
b | 20.324 ± 0.0004 Å |
c | 21.755 ± 0.0004 Å |
α | 90° |
β | 124.876 ± 0.0008° |
γ | 90° |
Cell volume | 4645.18 ± 0.15 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1201 |
Residual factor for significantly intense reflections | 0.0607 |
Weighted residual factors for significantly intense reflections | 0.1766 |
Weighted residual factors for all reflections included in the refinement | 0.2075 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4070230.html
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