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Information card for entry 2017972
Preview
| Coordinates | 2017972.cif |
|---|---|
| Structure factors | 2017972.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5-<i>tert</i>-Butylporphyrinato)copper(II) |
|---|---|
| Formula | C24 H20 Cu N4 |
| Calculated formula | C24 H20 Cu N4 |
| SMILES | [Cu]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=C(c4cc5)C(C)(C)C)cc2)cc3)cc6 |
| Title of publication | (5-<i>tert</i>-Butylporphyrinato)copper(II), a nonplanar porphyrin with only one sterically demanding <i>meso</i> residue |
| Authors of publication | Senge, Mathias O. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m39 - m42 |
| a | 11.6765 ± 0.001 Å |
| b | 12.4744 ± 0.0008 Å |
| c | 26.024 ± 0.002 Å |
| α | 90° |
| β | 98.892 ± 0.007° |
| γ | 90° |
| Cell volume | 3745 ± 0.5 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180848 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017972.cif 2017972.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017972.cif 2017972.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017972.cif 2017972.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. | 2017972.cif 2017972.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017972.cif 2017972.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017972.cif 2017972.hkl |
| 12051 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017972 via cif-deposit CGI script. |
2017972.cif |
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Users of the data should acknowledge the original authors of the
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