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Information card for entry 1544074
Preview
| Coordinates | 1544074.cif |
|---|---|
| Structure factors | 1544074.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2-(pyrrol-2-ylmethyleneamino)-2'-methoxy-6,6'-dimethyl-1,1'-biphenyl-κ^2^<i>N,N</i>']bis(dimethylamido-κ<i>N</i>)vanadium(IV) toluene monosolvate |
|---|---|
| Formula | C51 H58 N6 O2 V |
| Calculated formula | C51 H58 N6 O2 V |
| SMILES | [V]12([N](c3c(c(ccc3)C)c3c(OC)cccc3C)=Cc3n1ccc3)([N](c1c(c(ccc1)C)c1c(OC)cccc1C)=Cc1n2ccc1)(N(C)C)N(C)C.Cc1ccccc1 |
| Title of publication | Bis[2-(pyrrol-2-ylmethyleneamino)-2'-methoxy-6,6'-dimethyl-1,1'-biphenyl-κ^2^<i>N,N</i>']bis(dimethylamido-κ<i>N</i>)vanadium(IV) toluene monosolvate |
| Authors of publication | Wang, Qiuwen; Xiong, Yihan; Deng, Xuebin |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161421 |
| a | 12.14 ± 0.001 Å |
| b | 19.298 ± 0.0015 Å |
| c | 19.449 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4556.5 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544074.cif 1544074.hkl |
| 186549 | 2016-09-14 | cif/ hkl/ Adding structures of 1544074 via cif-deposit CGI script. |
1544074.cif 1544074.hkl |
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