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Information card for entry 4328982
Preview
| Coordinates | 4328982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C127 H99 F6 Fe2 N7 O9 P4 Pd2 S2 |
|---|---|
| Calculated formula | C127 H99 F6 Fe2 N7 O9 P4 Pd2 S2 |
| SMILES | [Pd]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[cH]3[cH]%11[c]%10([P]1(c1ccccc1)c1ccccc1)[cH]9[cH]83)(c1ccccc1)c1ccccc1)[n]1ccc(C#Cc3cc4c5cc(C#Cc6cc[n]([Pd]7([P]([c]89[cH]%10[Fe]%11%12%13%14%15%168([c]8([cH]%11[cH]%14[cH]%13[cH]%128)[P]7(c7ccccc7)c7ccccc7)[cH]%10[cH]%15[cH]9%16)(c7ccccc7)c7ccccc7)[n]7ccc(cc7)C#Cc7ccc8[nH]c9c(c8c7)cc(cc9)C#Cc7cc[n]2cc7)cc6)ccc5[nH]c4cc3)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=N(=O)C.O(CC)CC |
| Title of publication | Coordination-Driven Self-Assembly of 2D-Metallamacrocycles Using a New Carbazole-Based Dipyridyl Donor: Synthesis, Characterization, and C60 Binding Study |
| Authors of publication | Sankarasekaran Shanmugaraju; Vaishali Vajpayee; Sunmi Lee; Ki-Whan Chi; Peter J. Stang; Partha Sarathi Mukherjee |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 4817 - 4823 |
| a | 16.949 ± 0.003 Å |
| b | 17.562 ± 0.004 Å |
| c | 24.895 ± 0.005 Å |
| α | 86.38 ± 0.03° |
| β | 85.86 ± 0.03° |
| γ | 68.5 ± 0.03° |
| Cell volume | 6871 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0774 |
| Weighted residual factors for significantly intense reflections | 0.2297 |
| Weighted residual factors for all reflections included in the refinement | 0.2431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.9 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179392 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89. |
4328982.cif |
| 78022 | 2013-04-01 | cif/ Adding structures of 4328982 via cif-deposit CGI script. |
4328982.cif |
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Users of the data should acknowledge the original authors of the
structural data.