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Information card for entry 8103196
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| Coordinates | 8103196.cif |
|---|
| Formula | C53 H51 Ir N4 O2 |
|---|---|
| Calculated formula | C53 H51 Ir N4 O2 |
| SMILES | c12cc3ccccc3cc1c1nc(cc(C)[n]1[Ir]132(c2cc4ccccc4cc2c2[n]1c(cc(C)n2)C)OC(=CC(c1ccccc1)=[O]3)c1ccccc1)C.CCCCCC |
| Title of publication | Crystal structure of bis[2-(2-naphthyl)-4,6-dimethyl-pyrimidinyl-?2C,N](dibenzoylmethanato)iridium(III) — n-hexane (1:1), [Ir(C16H13N2)2(C15H11O2)] • C6H14 |
| Authors of publication | Li-Ming Qiang; Long-Tao Zhao; Xin-Ming Dong; Xue-Mei Zhao; Kui Lu; Yu-Fen Zhao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 615 |
| a | 11.0757 ± 0.0009 Å |
| b | 13.4228 ± 0.0011 Å |
| c | 17.156 ± 0.0015 Å |
| α | 90.282 ± 0.001° |
| β | 105.346 ± 0.001° |
| γ | 112.146 ± 0.001° |
| Cell volume | 2262.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103196.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103196.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103196.cif |
| 32538 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103196 via cif-deposit CGI script. |
8103196.cif |
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