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Information card for entry 2108086
Preview
Coordinates | 2108086.cif |
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Structure factors | 2108086.hkl |
Original paper (by DOI) | HTML |
Formula | C38 H44 Cl6 Co N2 O4 |
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Calculated formula | C38 H44 Cl6 Co N2 O4 |
SMILES | [Co]12(Oc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([n]1cc(Cl)c(Cl)c(Cl)c1)[n]1cc(Cl)c(Cl)c(Cl)c1 |
Title of publication | Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes |
Authors of publication | Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 304 - 312 |
a | 8.7762 ± 0.0003 Å |
b | 10.5578 ± 0.0004 Å |
c | 11.4878 ± 0.0005 Å |
α | 91.565 ± 0.003° |
β | 93.882 ± 0.002° |
γ | 93.95 ± 0.004° |
Cell volume | 1058.92 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0897 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.1252 |
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 | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199049 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108067, 2108068, 2108069, 2108070, 2108071, 2108072, 2108073, 2108074, 2108075, 2108076, 2108077, 2108078, 2108079, 2108080, 2108081, 2108082, 2108083, 2108084, 2108085, 2108086 via cif-deposit CGI script. |
2108086.cif 2108086.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.