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Information card for entry 4335042
Preview
| Coordinates | 4335042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C120 H94 Cl2 Mn2 N24 O24 |
|---|---|
| Calculated formula | C120 H94 Cl2 Mn2 N24 O24 |
| SMILES | C1(=O)[C@@H]2C[C@]34CN2C(=O)[C@@H]2C[C@]5(CN12)C(=O)N(C(=O)N5Cc1cc2c5cccc[n]5[Mn]567([n]2c(c1)c1cccc[n]51)[n]1c(cc(CN2[C@]5(C[C@H]8C(=O)N9[C@H](C(=O)N8C5)C[C@]5(C9)C(=O)N(C(=O)N5Cc5cc8c9cccc[n]9[Mn]9%10%11([n]%12c(cc(CN4C(=O)N(C3=O)c3ccccc3)cc%12c3cccc[n]%103)c3cccc[n]93)[n]8c(c5)c3cccc[n]%113)c3ccccc3)C(=O)N(C2=O)c2ccccc2)cc1c1cccc[n]71)c1cccc[n]61)c1ccccc1.C(=O)(C)[O-].[O-]Cl(=O)(=O)=O.C(=O)(C)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Architectural Spiroligomers Designed for Binuclear Metal Complex Templating |
| Authors of publication | Shivaiah Vaddypally; Chongsong Xu; Senzhi Zhao; Yanfeng Fan; Christian E. Schafmeister; Michael J. Zdilla |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6457 - 6463 |
| a | 39.647 ± 0.005 Å |
| b | 15.4126 ± 0.0019 Å |
| c | 27.329 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16700 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0868 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1634 |
| Weighted residual factors for all reflections included in the refinement | 0.1737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179453 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50. |
4335042.cif |
| 100946 | 2014-02-10 | cif/ Adding structures of 4335042 via cif-deposit CGI script. |
4335042.cif |
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Users of the data should acknowledge the original authors of the
structural data.