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Information card for entry 4512755
Preview
| Coordinates | 4512755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H22 Cl12 N6 O20 U2 |
|---|---|
| Calculated formula | C36 H22 Cl12 N6 O20 U2 |
| SMILES | c1(C2=[O][U]3(O2)([O]=C(O[U]2([O]=C(c4cc(nc(c4)Cl)Cl)O2)([O]=C(O3)c2cc(nc(c2)Cl)Cl)([OH2])(=O)=O)c2cc(nc(c2)Cl)Cl)([OH2])(=O)=O)cc(nc(c1)Cl)Cl.Clc1nc(cc(C(=O)O)c1)Cl.O.c1c(C(=O)O)cc(nc1Cl)Cl.O |
| Title of publication | Halogen Bonded Three-Dimensional Uranyl‒Organic Compounds with Unprecedented Halogen‒Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution |
| Authors of publication | Mei, Lei; Wang, Cong-zhi; Wang, Lin; Zhao, Yu-liang; Chai, Zhi-fang; Shi, Wei-qun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1395 |
| a | 9.3767 ± 0.0004 Å |
| b | 10.8827 ± 0.0005 Å |
| c | 12.9208 ± 0.0005 Å |
| α | 88.646 ± 0.003° |
| β | 86.652 ± 0.003° |
| γ | 89.268 ± 0.004° |
| Cell volume | 1315.78 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179675 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512755.cif |
| 134739 | 2015-04-04 | cif/ Updating files of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 Original log message: Adding full bibliography for 4512755--4512762.cif. |
4512755.cif |
| 132235 | 2015-02-22 | cif/ Adding structures of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 via cif-deposit CGI script. |
4512755.cif |
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Users of the data should acknowledge the original authors of the
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