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Information card for entry 4072665
Preview
| Coordinates | 4072665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H19 Fe N S |
|---|---|
| Calculated formula | C25 H19 Fe N S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C#Cc1ccc2c(c1)Sc1c(cccc1)N2C |
| Title of publication | Ferrocene−Phenothiazine Conjugated Molecules: Synthesis, Structural Characterization, Electronic Properties, and DFT-TDDFT Computational Study |
| Authors of publication | Zhang, Wen-Wei; Yu, Yong-Guang; Lu, Zhen-Da; Mao, Wei-Li; Li, Yi-Zhi; Meng, Qing-Jin |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 4 |
| Pages of publication | 865 |
| a | 9.6412 ± 0.0008 Å |
| b | 9.6605 ± 0.0008 Å |
| c | 11.047 ± 0.001 Å |
| α | 95.998 ± 0.001° |
| β | 108.821 ± 0.001° |
| γ | 91.092 ± 0.001° |
| Cell volume | 967.04 ± 0.14 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178615 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/26. |
4072665.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072665.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072665.cif |
| 45943 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072665, 4072666 via cif-deposit CGI script. |
4072665.cif |
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