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Information card for entry 4116470
Preview
| Coordinates | 4116470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C~60~^.^2Zn(OEP)^.^CHCl~3~ |
|---|---|
| Formula | C133 H89 Cl3 N8 Zn2 |
| Calculated formula | C133 H89 Cl3 N8 Zn2 |
| SMILES | [Zn]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.[Zn]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c12c3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c%10c%10c3c3c4c4c9c9c5c5c6c6c8c8c7c1c1c2c2c%10c7c3c4c3c9c4c5c6c5c8c1c1c2c7c3c4c51.C(Cl)(Cl)Cl |
| Title of publication | Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units |
| Authors of publication | Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 7090 - 7097 |
| a | 14.833 ± 0.004 Å |
| b | 20.936 ± 0.005 Å |
| c | 29.515 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9166 ± 4 Å3 |
| Cell temperature | 156 ± 2 K |
| Ambient diffraction temperature | 156 ± 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 | 0.1062 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178935 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64. |
4116470.cif |
| 72585 | 2013-01-22 | cif/ Adding structures of 4116470 via cif-deposit CGI script. |
4116470.cif |
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Users of the data should acknowledge the original authors of the
structural data.