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Information card for entry 7216040
Preview
| Coordinates | 7216040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H34 Cl2 N12 Ni O2 |
|---|---|
| Calculated formula | C42 H34 Cl2 N12 Ni O2 |
| SMILES | c12ccccc1[nH]c1[n]2[Ni]23([n]4c5ccccc5[nH]c4c4[nH]c5ccccc5[n]24)([n]2c1[nH]c1ccccc21)[n]1c2ccccc2[nH]c1c1[n]3c2ccccc2[nH]1.O.[Cl-].[Cl-].O |
| Title of publication | Guest dependent dielectric properties of nickel(ii)-based supramolecular networks |
| Authors of publication | Mendiratta, Shruti; Usman, Muhammad; Luo, Tzuoo-Tsair; Lee, Shang-Fan; Lin, Ying-Chih; Lu, Kuang-Lieh |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 28 |
| Pages of publication | 6309 |
| a | 12.2568 ± 0.0002 Å |
| b | 15.712 ± 0.0003 Å |
| c | 20.7876 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4003.25 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P n a b |
| Hall space group symbol | -P 2bc 2n |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216040.cif |
| 180491 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60. |
7216040.cif |
| 119428 | 2014-07-07 | cif/ Updating files of 7216039, 7216040 Original log message: Adding full bibliography for 7216039--7216040.cif. |
7216040.cif |
| 114133 | 2014-05-22 | cif/ Adding structures of 7216039, 7216040 via cif-deposit CGI script. |
7216040.cif |
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