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Information card for entry 4063649
Preview
| Coordinates | 4063649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H57 B O Zr |
|---|---|
| Calculated formula | C48 H57 B O Zr |
| SMILES | [Zr]123456789([O]%10CCCC%10)([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[C]1(=[C]5([C]6(=[C]7([C]81=[CH2]9)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Catalyst Deactivation Reactions: The Role of Tertiary Amines Revisited |
| Authors of publication | Novarino, Elena; Guerrero Rios, Itzel; van der Veer, Siebe; Meetsma, Auke; Hessen, Bart; Bouwkamp, Marco W. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 1 |
| Pages of publication | 92 |
| a | 10.421 ± 0.0011 Å |
| b | 11.5754 ± 0.0012 Å |
| c | 16.7801 ± 0.0017 Å |
| α | 94.799 ± 0.001° |
| β | 104.394 ± 0.001° |
| γ | 92.759 ± 0.001° |
| Cell volume | 1948.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4063649.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' |
4063649.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063649.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063649.cif |
| 32637 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063647, 4063648, 4063649 via cif-deposit CGI script. |
4063649.cif |
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Users of the data should acknowledge the original authors of the
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