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Information card for entry 2240188
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| Coordinates | 2240188.cif |
|---|---|
| Structure factors | 2240188.hkl |
| Original IUCr paper | HTML |
| Chemical name | {3-[3,5-Bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(η^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate |
|---|---|
| Formula | C69 H69 Cl N2 Ru |
| Calculated formula | C69 H69 Cl N2 Ru |
| SMILES | [Ru]123456(Cl)(=C7N(C=CN7c7cc(cc(c7)c7c(cccc7C)C)c7c(cccc7C)C)c7c1c(cc(c7)c1c(cccc1C)C)c1c(cccc1C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.c1ccccc1.c1ccccc1 |
| Title of publication | Crystal structure of {3-[3,5-bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(η^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate |
| Authors of publication | Sase, Shohei; Ikehara, Yuriko; Goto, Kei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | m394 |
| a | 12.9207 ± 0.0012 Å |
| b | 19.2867 ± 0.0017 Å |
| c | 22.977 ± 0.002 Å |
| α | 90° |
| β | 98.6792 ± 0.0018° |
| γ | 90° |
| Cell volume | 5660.2 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240188.cif 2240188.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240188.cif 2240188.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240188.cif 2240188.hkl |
| 126945 | 2014-11-12 | cif/ hkl/ Adding structures of 2240188 via cif-deposit CGI script. |
2240188.cif 2240188.hkl |
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Users of the data should acknowledge the original authors of the
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