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Information card for entry 4311217
Preview
| Coordinates | 4311217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(III)OMTPP(t-BuNC)2]ClO4 |
|---|---|
| Chemical name | bis{tert-butylisocyanide}octamethyltetraphenylporphyrinato Iron(III) perchloride |
| Formula | C63 H64 Cl3 Fe N6 O4 |
| Calculated formula | C63 H64 Cl3 Fe N6 O4 |
| SMILES | c1(c(c2=C(c3[n]4[Fe]56(n2c1=C(c1c(c(c(=C(c2c(c(c(C(=c4c(c3C)C)c3ccccc3)n62)C)C)c2ccccc2)[n]51)C)C)c1ccccc1)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)c1ccccc1)C)C.[O-]Cl(=O)(=O)=O.ClCCl |
| Title of publication | NMR and EPR Spectroscopic and Structural Studies of Low-Spin, (dxz,dyz)4(dxy)1 Ground State Fe(III) Bis-tert-Butylisocyanide Complexes of Dodecasubstituted Porphyrins |
| Authors of publication | Liliya A. Yatsunyk; F. Ann Walker |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4341 - 4352 |
| a | 12.302 ± 0.006 Å |
| b | 17.698 ± 0.008 Å |
| c | 14.257 ± 0.007 Å |
| α | 90° |
| β | 114.873 ± 0.005° |
| γ | 90° |
| Cell volume | 2816 ± 2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.1206 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192777 (current) | 2017-03-02 | cod/ Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the 'cod-tools' repository (rev. 5000). The correction was mainly focused on removing misspelt versions of the '_symmetry_Int_Tables' and '_space_group_IT_number' data items. |
4311217.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4311217.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311217.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311217.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4311217.cif |
| 2712 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311217 via cif-deposit CGI script. |
4311217.cif |
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