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Information card for entry 4503777
Preview
| Coordinates | 4503777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H41 Mn2 N12 O12 |
|---|---|
| Calculated formula | C52 H33 Mn2 N12 O12 |
| SMILES | [Mn]12345[O]=C(N[N]4=Cc4ccccc4O1)c1cccnc1c1ncccc1C1O[Mn]467(Oc8c(C=[N]6[N]=1)cccc8)OC(=N[N]7=Cc1ccccc1O4)c1c(nccc1)c1ncccc1C(=N[N]5=Cc1ccccc1O3)O2.O.O.O.O |
| Title of publication | Molecule Cleft and Squares with Binicotinic Bishydrazone Ligand: Crystal Structures, Spectroscopic Properties, and Calculation |
| Authors of publication | Wu, Benlai; Liu, Caiping; Yuan, Daqiang; Jiang, Feilong; Hong, Maochun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 3791 |
| a | 18.024 ± 0.007 Å |
| b | 22.506 ± 0.007 Å |
| c | 14.515 ± 0.006 Å |
| α | 90° |
| β | 124.826 ± 0.004° |
| γ | 90° |
| Cell volume | 4833 ± 3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179572 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/37. |
4503777.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503777.cif |
| 41764 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503772, 4503773, 4503774, 4503775, 4503776, 4503777 via cif-deposit CGI script. |
4503777.cif |
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Users of the data should acknowledge the original authors of the
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