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Information card for entry 2236241
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| Coordinates | 2236241.cif |
|---|---|
| Structure factors | 2236241.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒2-nitrobenzaldehyde (1/2) |
|---|---|
| Formula | C50 H54 Co N6 O6 |
| Calculated formula | C50 H54 Co N6 O6 |
| SMILES | C1=c2n3[Co]45[n]6c1c(c(c6=Cc1n4c(C=c4[n]5c(C=c3c(c2CC)CC)c(c4CC)CC)c(c1CC)CC)CC)CC.N(=O)(=O)c1c(C=O)cccc1.N(=O)(=O)c1c(cccc1)C=O |
| Title of publication | (2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒2-nitrobenzaldehyde (1/2) |
| Authors of publication | Mansour, Anissa; Daran, Jean-Claude; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1214 |
| a | 10.1952 ± 0.0011 Å |
| b | 21.223 ± 0.0017 Å |
| c | 10.1601 ± 0.001 Å |
| α | 90° |
| β | 100.771 ± 0.009° |
| γ | 90° |
| Cell volume | 2159.6 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.1004 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.1836 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236241.cif 2236241.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236241.cif 2236241.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236241.cif 2236241.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236241.cif 2236241.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236241.cif 2236241.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236241.cif 2236241.hkl |
| 69810 | 2012-12-21 | cif/ Adding structures of 2236241 via cif-deposit CGI script. |
2236241.cif |
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Users of the data should acknowledge the original authors of the
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