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Information card for entry 4301162
Preview
| Coordinates | 4301162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H59 N3 O2 Zr |
|---|---|
| Calculated formula | C104 H59 N3 O2 Zr |
| SMILES | [c-]12c3c4c5c1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Zr]([O]1CCCC1)([O]1CCCC1)(N(C)C)(N(C)C)N(C)C |
| Title of publication | Pentaarylfullerenes as Noncoordinating Cyclopentadienyl Anions |
| Authors of publication | Marco W. Bouwkamp; Auke Meetsma |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 8 - 9 |
| a | 14.309 ± 0.003 Å |
| b | 18.453 ± 0.003 Å |
| c | 26.167 ± 0.005 Å |
| α | 90° |
| β | 96.175 ± 0.003° |
| γ | 90° |
| Cell volume | 6869 ± 2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.2276 |
| Residual factor for significantly intense reflections | 0.139 |
| Weighted residual factors for significantly intense reflections | 0.2271 |
| Weighted residual factors for all reflections included in the refinement | 0.2346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.362 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179049 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/11. |
4301162.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4301162.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301162.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301162.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301162.cif |
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Users of the data should acknowledge the original authors of the
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