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Information card for entry 4310652
Preview
| Coordinates | 4310652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H21 Cl2 Co N4 O6 |
|---|---|
| Calculated formula | C9 H21 Cl2 Co N4 O6 |
| SMILES | [Co]1234(Cl)OC(=O)C(C[NH]2CC[NH2]1)(C[NH]3CC[NH2]4)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Functionalized Macrocycles from Functionalized Tetra-Amines: Pendent-Arm Macrocycles Derived from Dichloropivalic Acid |
| Authors of publication | Paul V. Bernhardt; Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 1681 - 1688 |
| a | 10.8115 ± 0.0006 Å |
| b | 8.6745 ± 0.0005 Å |
| c | 16.8259 ± 0.0011 Å |
| α | 90° |
| β | 98.476 ± 0.003° |
| γ | 90° |
| Cell volume | 1560.77 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.205 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179145 (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 4/31/06. |
4310652.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4310652.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310652.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310652.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4310652.cif |
| 2140 | 2010-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4310652 via cif-deposit CGI script. |
4310652.cif |
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Users of the data should acknowledge the original authors of the
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