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Information card for entry 7015648
Preview
| Coordinates | 7015648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H19 B10 F3 |
|---|---|
| Calculated formula | C15 H19 B10 F3 |
| SMILES | [C]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)c1ccc(cc1)C(F)(F)F |
| Title of publication | Spectroscopic, structural, computational and (spectro)electrochemical studies of icosahedral carboranes bearing fluorinated aryl groups. |
| Authors of publication | Tricas, Hugo; Colon, Marta; Ellis, David; Macgregor, Stuart A.; McKay, David; Rosair, Georgina M.; Welch, Alan J.; Glukhov, Ivan V.; Rossi, Fulvio; Laschi, Franco; Zanello, Piero |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 16 |
| Pages of publication | 4200 - 4211 |
| a | 10.1887 ± 0.0011 Å |
| b | 12.3835 ± 0.0012 Å |
| c | 15.351 ± 0.0017 Å |
| α | 90° |
| β | 103.201 ± 0.004° |
| γ | 90° |
| Cell volume | 1885.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0772 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179860 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/56. |
7015648.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015648.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015648.cif |
| 21213 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015647, 7015648, 7015649, 7015650, 7015651, 7015652, 7015653, 7015654 via cif-deposit CGI script. |
7015648.cif |
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Users of the data should acknowledge the original authors of the
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