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Information card for entry 4078448
Preview
| Coordinates | 4078448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H27 B10 F Zr |
|---|---|
| Calculated formula | C20 H27 B10 F Zr |
| SMILES | [Zr]123456789([C]%10%11%12%13[C]%14%15%16(CC1c1ccc(F)cc1)[BH]1%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%121[BH]%13%15%11[BH]%16%19%14%10)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61 |
| Title of publication | Reaction of Zirconocene‒Carboryne with Alkenes: Synthesis and Structure of Zirconacyclopentanes with a Carborane Auxiliary |
| Authors of publication | Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 12 |
| Pages of publication | 4435 |
| a | 13.651 ± 0.006 Å |
| b | 8.427 ± 0.004 Å |
| c | 20.131 ± 0.008 Å |
| α | 90° |
| β | 102.878 ± 0.008° |
| γ | 90° |
| Cell volume | 2257.6 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1243 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178673 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/84. |
4078448.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078448.cif |
| 62390 | 2012-07-07 | cif/ Adding structures of 4078446, 4078447, 4078448, 4078449, 4078450, 4078451, 4078452, 4078453 via cif-deposit CGI script. |
4078448.cif |
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Users of the data should acknowledge the original authors of the
structural data.