Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4342696
Preview
| Coordinates | 4342696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H84 Cl4 N12 O28 P4 Pd12 |
|---|---|
| Calculated formula | C49 H84 Cl4 N12 O28 P4 Pd12 |
| SMILES | [Pd]123[O]=C4C(O1)=[O][Pd]1(O4)[N]4(C(C)C)[Pd]56[O]=C7C(O5)=[O][Pd]5(O7)[N]7(C(C)C)[Pd]89[O]=C%10C(O8)=[O][Pd]8(O%10)[N]%10(C(C)C)[Pd]%11([N]2(C(C)C)P%10(=O)[N]38C(C)C)[O]=C2C(O%11)=[O][Pd]3(O2)[N]2(C(C)C)[Pd]8([O]=C%10C(=[O][Pd]%11(O%10)[N]9(C(C)C)P7(=O)[N]5%11C(C)C)O8)[N]5(C(C)C)[Pd]7([O]=C8C(O7)=[O][Pd]7(O8)[N]1(C(C)C)P4(=O)[N]67C(C)C)[N]3(C(C)C)P25=O.C(Cl)(Cl)(Cl)Cl |
| Title of publication | A Neutral Cluster Cage with a Tetrahedral [Pd12IIL6] Framework: Crystal Structures and Host‒Guest Studies |
| Authors of publication | Gupta, Arvind K.; Yadav, Ashok; Srivastava, Anant Kumar; Ramya, Kormathmadam Raghupathy; Paithankar, Harshad; Nandi, Shyamapada; Chugh, Jeetender; Boomishankar, Ramamoorthy |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Pages of publication | 150317143949001 |
| a | 18.0511 ± 0.0004 Å |
| b | 23.8322 ± 0.0006 Å |
| c | 29.9204 ± 0.0007 Å |
| α | 90° |
| β | 107.459 ± 0.0011° |
| γ | 90° |
| Cell volume | 12278.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204119 (current) | 2017-12-10 | cif/4/34/26/ Updating space group information in entries 4342688, 4342689, 4342690, 4342691, 4342692, 4342693, 4342694, 4342695, 4342696. |
4342696.cif |
| 179529 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26. |
4342696.cif |
| 134075 | 2015-03-19 | cif/ Adding structures of 4342696 via cif-deposit CGI script. |
4342696.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.