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Information card for entry 4318271
Preview
| Coordinates | 4318271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(L8py2)Fe(S-C6H4-m-CH3)]BF4 (6) |
|---|---|
| Formula | C25 H31 B F4 Fe N4 S |
| Calculated formula | C25 H31 B F4 Fe N4 S |
| SMILES | [Fe]123(Sc4cc(ccc4)C)[N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.[B](F)(F)(F)[F-] |
| Title of publication | Synthetic Models of the Reduced Active Site of Superoxide Reductase |
| Authors of publication | Jason A. Halfen; Heather L. Moore; Derek C. Fox |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 3935 - 3943 |
| a | 10.791 ± 0.001 Å |
| b | 10.971 ± 0.002 Å |
| c | 13.262 ± 0.002 Å |
| α | 91.74 ± 0.01° |
| β | 110.55 ± 0.01° |
| γ | 115.04 ± 0.01° |
| Cell volume | 1302 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179262 (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 4/31/82. |
4318271.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318271.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318271.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' ) & |
4318271.cif |
| 14665 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4318271 via cif-deposit CGI script. |
4318271.cif |
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