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Information card for entry 4318426
Preview
| Coordinates | 4318426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H38 Fe N7 O5 |
|---|---|
| Calculated formula | C29 H38 Fe N7 O5 |
| Title of publication | The Effect of Ligand Charge on the Coordination Geometry of an Fe(III) Ion: Five- and Six-Coordinate Fe(III) Complexes of Tris(2-benzimidazolylmethyl)amine |
| Authors of publication | Dohyun Moon; Myoung Soo Lah; Rico E. Del Sesto; Joel S. Miller |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4708 - 4714 |
| a | 11.541 ± 0.003 Å |
| b | 21.621 ± 0.006 Å |
| c | 13.192 ± 0.004 Å |
| α | 90° |
| β | 110.437 ± 0.005° |
| γ | 90° |
| Cell volume | 3084.6 ± 1.5 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1639 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4318426.cif |
| 179264 | 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 4/31/84. |
4318426.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318426.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318426.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' ) & |
4318426.cif |
| 15140 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318426 via cif-deposit CGI script. |
4318426.cif |
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