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Information card for entry 4083365
Preview
| Coordinates | 4083365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H42 B2 Cl2 F20 Fe2 N2 |
|---|---|
| Calculated formula | C52 H40 B2 F20 Fe2 N2 |
| SMILES | [Fe]12345678([N]9([BH2][N]%10%11[Fe]%12%13%14%15%16%17%18([CH]%10=[CH]%12[CH]%13=[CH]%11%14)[c]%10([c]%18([c]%17([c]%16([c]%15%10C)C)C)C)C)[CH]1=[CH]2[CH]3=[CH]49)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Formation, Stability, and Structures of Borenium and Boronium Cations Derived from Pentamethylazaferrocene‒Boranes by Hydride or Chloride Abstraction Reactions |
| Authors of publication | Bentivegna, BriAnne; Mariani, Christine I.; Smith, Jason R.; Ma, Shuhua; Rheingold, Arnold L.; Brunker, Tim J. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 11 |
| Pages of publication | 2820 |
| a | 13.2305 ± 0.0008 Å |
| b | 13.6723 ± 0.0008 Å |
| c | 16.9454 ± 0.0016 Å |
| α | 99.103 ± 0.001° |
| β | 90.705 ± 0.001° |
| γ | 118.866 ± 0.001° |
| Cell volume | 2636.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178722 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/33. |
4083365.cif |
| 119251 | 2014-07-05 | cif/ Updating files of 4083363, 4083364, 4083365, 4083366, 4083367, 4083368 Original log message: Adding full bibliography for 4083363--4083368.cif. |
4083365.cif |
| 114397 | 2014-05-24 | cif/ Adding structures of 4083363, 4083364, 4083365, 4083366, 4083367, 4083368 via cif-deposit CGI script. |
4083365.cif |
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Users of the data should acknowledge the original authors of the
structural data.