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Information card for entry 4104571
Preview
| Coordinates | 4104571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H90 N42 O12 Zn6 |
|---|---|
| Calculated formula | C78 H90 N42 O12 Zn6 |
| SMILES | C(=O)(N(C)C)O[Zn@]1([n]2ccccc2)n2c3c(ncnc3[n](c2)[Zn@@](n2c3c(ncnc3[n]([Zn@](n3c4c(ncnc4[n](c3)[Zn@@](n3c4c(ncnc4[n]([Zn@](n4c5c(ncnc5[n](c4)[Zn@@](n4c5c(ncnc5[n]1c4)N)([n]1ccccc1)OC(=O)N(C)C)N)([n]1ccccc1)OC(=O)N(C)C)c3)N)([n]1ccccc1)OC(=O)N(C)C)N)([n]1ccccc1)OC(=O)N(C)C)c2)N)([n]1ccccc1)OC(=O)N(C)C)N |
| Title of publication | Synthesis, Structure, Assembly, and Modulation of the CO2 Adsorption Properties of a Zinc-Adeninate Macrocycle |
| Authors of publication | Jihyun An; Richard P. Fiorella; Steven J. Geib; Nathaniel L. Rosi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 8401 - 8403 |
| a | 17.78 ± 0.003 Å |
| b | 17.78 ± 0.003 Å |
| c | 33.531 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 9180 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.101 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.2064 |
| Weighted residual factors for all reflections included in the refinement | 0.2233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178791 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45. |
4104571.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104571.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104571.cif |
| 29596 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104571 via cif-deposit CGI script. |
4104571.cif |
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Users of the data should acknowledge the original authors of the
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