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Information card for entry 4310654
Preview
| Coordinates | 4310654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H31 Cl Cu N5 O10.5 |
|---|---|
| Calculated formula | C13 H30 Cl Cu N5 O10.5 |
| SMILES | [Cu]123([OH2])[NH]4CC(C[NH]1CC[NH]2CC(N(=O)=O)(C[NH]3CC4)C)(C(=O)[O-])C.Cl(=O)(=O)(=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 | 34.4254 ± 0.0015 Å |
| b | 8.4635 ± 0.0006 Å |
| c | 14.1699 ± 0.0012 Å |
| α | 90° |
| β | 100.494 ± 0.004° |
| γ | 90° |
| Cell volume | 4059.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
4310654.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" |
4310654.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310654.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310654.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4310654.cif |
| 2142 | 2010-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4310654 via cif-deposit CGI script. |
4310654.cif |
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Users of the data should acknowledge the original authors of the
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