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Information card for entry 4313315
Preview
| Coordinates | 4313315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C102 H132 Fe2 N6 O6 |
|---|---|
| Calculated formula | C102 H132 Fe2 N6 O6 |
| SMILES | [Fe]12345Oc6c(cc(cc6N5c5cc(N6[Fe]78(Oc9c6cc(cc9C(C)(C)C)C(C)(C)C)(N(c6c(O7)c(C(C)(C)C)cc(c6)C(C)(C)C)c6cc(N4c4cc(cc(C(C)(C)C)c4O1)C(C)(C)C)ccc6)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1N8c1cc(N3c3cc(C(C)(C)C)cc(c3O2)C(C)(C)C)ccc1)ccc5)C(C)(C)C)C(C)(C)C |
| Title of publication | Bonding Coordination Requirements Induce Antiferromagnetic Coupling between m-Phenylene Bridged o-Iminosemiquinonato Diradicals |
| Authors of publication | Andrea Dei; Dante Gatteschi; Claudio Sangregorio; Lorenzo Sorace; Maria G. F. Vaz |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 1701 - 1706 |
| a | 40.491 ± 0.018 Å |
| b | 15.375 ± 0.007 Å |
| c | 32.26 ± 0.014 Å |
| α | 90 ± 0.01° |
| β | 92.01 ± 0.01° |
| γ | 90 ± 0.01° |
| Cell volume | 20071 ± 15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.152 |
| Residual factor for significantly intense reflections | 0.1049 |
| Weighted residual factors for significantly intense reflections | 0.2458 |
| Weighted residual factors for all reflections included in the refinement | 0.2738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4313315.cif |
| 179191 | 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 4/31/33. |
4313315.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313315.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313315.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' ) & |
4313315.cif |
| 6384 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313315 via cif-deposit CGI script. |
4313315.cif |
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