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Information card for entry 4310171
Preview
| Coordinates | 4310171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 Br Mn N2 O8 |
|---|---|
| Calculated formula | C22 H20 Br Mn N2 O8 |
| SMILES | Br[Mn]12([N]3=C(OC[C@H]3C(=O)OC)c3c(cccc3)O2)Oc2c(cccc2)C2=[N]1[C@@H](CO2)C(=O)OC.Br[Mn]12([N]3=C(OC[C@@H]3C(=O)OC)c3c(cccc3)O2)Oc2c(cccc2)C2=[N]1[C@H](CO2)C(=O)OC |
| Title of publication | Stereochemical Influence of the Ligand on the Structure of Manganese Complexes: Implications for Catalytic Epoxidations |
| Authors of publication | Meenal D. Godbole; Anna C. G. Hotze; Ronald Hage; Allison M. Mills; Huub Kooijman; Anthony L. Spek; Elisabeth Bouwman |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 9253 - 9266 |
| a | 12.057 ± 0.002 Å |
| b | 12.321 ± 0.002 Å |
| c | 15.871 ± 0.002 Å |
| α | 90° |
| β | 107.89 ± 0.02° |
| γ | 90° |
| Cell volume | 2243.7 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179140 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/01. |
4310171.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' |
4310171.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310171.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310171.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4310171.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310171.cif |
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