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Information card for entry 4324255
Preview
| Coordinates | 4324255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TMeOPP |
|---|---|
| Chemical name | TMeOPP |
| Formula | C48 H38 N4 O4 |
| Calculated formula | C48 H38 N4 O4 |
| SMILES | c12=C(c3nc(=C(c4ccc([nH]4)C(=c4ccc(n4)C(=c(cc1)[nH]2)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1 |
| Title of publication | Saddle Distortion of a Sterically Unhindered Porphyrin Ring in a Copper Porphyrin with Electron-Donating Substituents |
| Authors of publication | Wentong Chen; Mohamed E. El-Khouly; Shunichi Fukuzumi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 671 - 678 |
| a | 9.86 ± 0.005 Å |
| b | 13.9285 ± 0.0015 Å |
| c | 17.35 ± 0.007 Å |
| α | 90° |
| β | 116.33 ± 0.002° |
| γ | 90° |
| Cell volume | 2135.6 ± 1.4 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123.15 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1132 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1782 |
| Weighted residual factors for all reflections included in the refinement | 0.1976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179345 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42. |
4324255.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. |
4324255.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324255.cif |
| 40960 | 2012-03-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4324255 via cif-deposit CGI script. |
4324255.cif |
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