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Information card for entry 4313685
Preview
| Coordinates | 4313685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H44 Mn2 N4 O13 |
|---|---|
| Calculated formula | C41 H44 Mn2 N4 O13 |
| SMILES | [Mn]123([OH2])(Oc4c(C=[N]2CC[N]3=Cc2c(O1)cccc2)cccc4)OC(=O)c1ccc(cc1)C(=O)O[Mn]123(Oc4c(C=[N]2CC[N]3=Cc2c(O1)cccc2)cccc4)[OH]C.O.O.O |
| Title of publication | Aggregate Manganese Schiff Base Moieties by Terephthalate or Acetate: Dinuclear Manganese and Trinuclear Mixed Metal Mn2/Na Complexes |
| Authors of publication | Changneng Chen; Deguang Huang; Xiaofeng Zhang; Feng Chen; Hongping Zhu; Qiutian Liu; Cunxi Zhang; Daizheng Liao; Licun Li; Licheng Sun |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3540 - 3548 |
| a | 7.5982 ± 0.0001 Å |
| b | 12.3969 ± 0.0003 Å |
| c | 20.9815 ± 0.0005 Å |
| α | 90° |
| β | 90.34 ± 0.02° |
| γ | 90° |
| Cell volume | 1976.3 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313685.cif |
| 211196 | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
4313685.cif |
| 198674 | 2017-07-12 | cif/4/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 4313685, 4313686, 4344385. |
4313685.cif |
| 179198 | 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 4/31/36. |
4313685.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313685.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313685.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4313685.cif |
| 6754 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313685 via cif-deposit CGI script. |
4313685.cif |
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