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Information card for entry 7116851
Preview
| Coordinates | 7116851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C136 H96 N16 O16 Zn4 |
|---|---|
| Calculated formula | C136 H96 N16 O16 Zn4 |
| SMILES | c1ccc2C(=c3ccc4[n]3[Zn]3(n12)n1cccc1C(=c1[n]3c(cc1)c1n2c(C(=c3[n](ccc3)[Zn]32[n]2cccc2=C(c2ccc(c5ccc6C(=c7ccc[n]7[Zn]7(n56)n5cccc5C(=c5[n]7c(cc5)c5n6c(C(=c7[n](ccc7)[Zn]76n6cccc6C(=c6ccc4[n]76)c4ccc(cc4)C(=O)OC)c4ccc(cc4)C(=O)OC)cc5)c4ccc(cc4)C(=O)OC)c4ccc(cc4)C(=O)OC)n32)c2ccc(cc2)C(=O)OC)c2ccc(cc2)C(=O)OC)cc1)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC |
| Title of publication | On Zn(II) 2,2'-bisdipyrrin circular helicates |
| Authors of publication | Stephane A. Baudron; Herve Ruffin; Mir Wais Hosseini |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 5906 |
| a | 15.337 ± 0.0006 Å |
| b | 19.7279 ± 0.0014 Å |
| c | 23.6518 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7156.2 ± 0.7 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 23 |
| Hermann-Mauguin space group symbol | I 2 2 2 |
| Hall space group symbol | I 2 2 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116851.cif |
| 180282 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68. |
7116851.cif |
| 134265 | 2015-03-23 | cif/ Adding structures of 7116839, 7116840, 7116841, 7116842, 7116843, 7116844, 7116845, 7116846, 7116847, 7116848, 7116849, 7116850, 7116851 via cif-deposit CGI script. |
7116851.cif |
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