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Information card for entry 4507432
Preview
| Coordinates | 4507432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C100 H80 Cu4 N20 O22 |
|---|---|
| Calculated formula | C100 H80 Cu4 N20 O22 |
| SMILES | c12[n](c3ccccc3n1Cc1ccccc1)[Cu]1([O]3c4c2cc2c5[n](c6ccccc6n5Cc5ccccc5)[Cu]56([n]7c(n(c8c7cccc8)Cc7ccccc7)c7c8[O]5[Cu]([n]5c(n(c9c5cccc9)Cc5ccccc5)c8cc(c5[n]([Cu]3([n]3c(c4c2)n(c2c3cccc2)Cc2ccccc2)(ON(=[O]1)=O)ON(=O)=O)c1ccccc1n5Cc1ccccc1)c7)(ON(=O)=O)(ON(=[O]6)=O)[OH2])ON(=O)=O)(ON(=O)=O)[OH2].C(#N)C.C(#N)C |
| Title of publication | Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites: Host‒Guest Modulated Catalytic Activity |
| Authors of publication | He, Qi-Ting; Li, Xiang-Ping; Chen, Lian-Fen; Zhang, Li; Wang, Wei; Su, Cheng-Yong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 13.373 ± 0.005 Å |
| b | 13.767 ± 0.005 Å |
| c | 14.926 ± 0.005 Å |
| α | 104.973 ± 0.005° |
| β | 103.729 ± 0.005° |
| γ | 109.545 ± 0.005° |
| Cell volume | 2338.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179610 (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 4/50/74. |
4507432.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507432.cif |
| 73973 | 2013-02-21 | cif/ Adding structures of 4507431, 4507432 via cif-deposit CGI script. |
4507432.cif |
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