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Information card for entry 2226609
Preview
| Coordinates | 2226609.cif |
|---|---|
| Structure factors | 2226609.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II) |
|---|---|
| Formula | C60 H52 N4 Ni |
| Calculated formula | C60 H52 N4 Ni |
| SMILES | c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Ni]([n]56)(n78)n34)CCCCCC)c1c2ccccc2cc2ccccc12)CCCCCC)c1c2ccccc2cc2ccccc12 |
| Title of publication | (5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II): a planar nickel(II) porphyrin |
| Authors of publication | Senge, Mathias O.; Davis, Mia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m790 |
| a | 7.797 ± 0.003 Å |
| b | 9.387 ± 0.003 Å |
| c | 15.285 ± 0.005 Å |
| α | 97.246 ± 0.006° |
| β | 91.222 ± 0.004° |
| γ | 91.402 ± 0.006° |
| Cell volume | 1109.1 ± 0.7 Å3 |
| Cell temperature | 118 ± 2 K |
| Ambient diffraction temperature | 118 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/66. |
2226609.cif 2226609.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226609.cif 2226609.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226609.cif 2226609.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. | 2226609.cif 2226609.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226609.cif 2226609.hkl |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
2226609.cif 2226609.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226609.cif 2226609.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226609.cif |
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Users of the data should acknowledge the original authors of the
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