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Information card for entry 4103928
Preview
| Coordinates | 4103928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H81 B30 Cl Li N3 Ni3 O6 |
|---|---|
| Calculated formula | C39 H81 B30 Cl Li N3 Ni3 O6 |
| SMILES | [Cl]12[Ni]34[n]5c(C6[Ni]1([n]1c(C7[Ni]2([n]2c(C4C[C]489%10[C]%11%12%133[BH]3%144[BH]4%158[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%16%158[BH]8%144[BH]4%123[BH]%139%10[BH]%11%1684)cccc2)[C]2348[C]9%10%11(C7)[BH]7%122[BH]2%139[BH]9%14%10[BH]%103%11[BH]3%11%14[BH]%14%139[BH]9%122[BH]247[BH]8%103[BH]%11%1492)cccc1)[C]1234[C]789(C6)[BH]6%101[BH]1%117[BH]7%128[BH]829[BH]29%12[BH]%12%117[BH]7%101[BH]136[BH]482[BH]9%1271)cccc5.C[O]1CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C |
| Title of publication | Nickel-Mediated Three-Component Cycloaddition Reaction of Carboryne, Alkenes, and Alkynes |
| Authors of publication | Zaozao Qiu; Zuowei Xie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 2084 - 2085 |
| a | 15.252 ± 0.003 Å |
| b | 23.471 ± 0.004 Å |
| c | 18.257 ± 0.004 Å |
| α | 90° |
| β | 91.508 ± 0.004° |
| γ | 90° |
| Cell volume | 6533 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1738 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.2124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178785 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/39. |
4103928.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103928.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103928.cif |
| 28405 | 2011-10-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4103928 via cif-deposit CGI script. |
4103928.cif |
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Users of the data should acknowledge the original authors of the
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