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Information card for entry 4116652
Preview
| Coordinates | 4116652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Fe(oximate)TDCPP.chlorobenzene.0.5heptane |
|---|---|
| Chemical name | (fluorenoneoximato)iron(III)[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin]. chlorobenzene.0.5heptane |
| Formula | C66.5 H41 Cl9 Fe N5 O |
| Calculated formula | C57 H28 Cl8 Fe N5 O |
| SMILES | [Fe]123(O/N=C\4c5ccccc5c5ccccc45)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(Cl)cccc1Cl)cc2)c1c(Cl)cccc1Cl)cc3)c1c(Cl)cccc1Cl)cc6)c1c(Cl)cccc1Cl |
| Title of publication | Models of Nitric Oxide Synthase: Iron(III) Porphyrin-Catalyzed Oxidation of Fluorenone Oxime to Nitric Oxide and Fluorenone |
| Authors of publication | Wang, Charles C.-Y.; M. Ho, Douglas; Groves, John T. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Journal issue | 51 |
| Pages of publication | 12094 - 12103 |
| a | 12.5029 ± 0.0002 Å |
| b | 13.0424 ± 0.0004 Å |
| c | 18.9793 ± 0.0005 Å |
| α | 81.7009 ± 0.001° |
| β | 88.3043 ± 0.0015° |
| γ | 84.2634 ± 0.0015° |
| Cell volume | 3046.8 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1155 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections | 0.1681 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Goodness-of-fit parameter for all reflections | 1.068 |
| Goodness-of-fit parameter for significantly intense reflections | 1.325 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270161 (current) | 2021-10-29 | cif/4/11/66/ Updated bibliographic information in entries 4116652-4116653. |
4116652.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4116652.cif |
| 178937 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66. |
4116652.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4116652.cif |
| 72782 | 2013-01-27 | cif/ Adding structures of 4116652 via cif-deposit CGI script. |
4116652.cif |
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