Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234847
Preview
| Coordinates | 2234847.cif |
|---|---|
| Structure factors | 2234847.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-4,4;6,6-bis(biphenyl-2,2'-diyldioxy)-2,2-bis{2-[5-(pyridin-4-yl)-1,3,4- oxadiazol-2-yl]phenoxy}cyclotriphosphazene)di-μ-chlorido- bis[chloridocopper(II)] |
|---|---|
| Formula | C100 H64 Cl4 Cu2 N18 O16 P6 |
| Calculated formula | C100 H64 Cl4 Cu2 N18 O16 P6 |
| SMILES | c1cc2cc[n]1[Cu]13([n]4ccc(c5nnc(o5)c5c(OP6(=NP7(=NP8(=N6)Oc6ccccc6c6ccccc6O8)Oc6ccccc6c6ccccc6O7)Oc6c(c7nnc(c8cc[n](cc8)[Cu]([n]8ccc(c9nnc(o9)c9c(OP%10(=NP%11(=NP%12(=N%10)Oc%10ccccc%10c%10ccccc%10O%12)Oc%10ccccc%10c%10ccccc%10O%11)Oc%10c(c%11nnc2o%11)cccc%10)cccc9)cc8)(Cl)([Cl]1)[Cl]3)o7)cccc6)cccc5)cc4)Cl |
| Title of publication | Bis(μ-4,4;6,6-bis(biphenyl-2,2'-diyldioxy)-2,2-bis{2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]phenoxy}cyclotriphosphazene)di-μ-chlorido-bis[chloridocopper(II)] |
| Authors of publication | Wu, Xiang-Wen; Wang, Xiao-Yan; Ma, Jian-Ping; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m648 - m649 |
| a | 10.554 ± 0.005 Å |
| b | 14.486 ± 0.007 Å |
| c | 15.551 ± 0.008 Å |
| α | 85.401 ± 0.007° |
| β | 81.984 ± 0.007° |
| γ | 89.844 ± 0.007° |
| Cell volume | 2347 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0811 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/48. |
2234847.cif 2234847.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234847.cif 2234847.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234847.cif 2234847.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234847.cif 2234847.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234847.cif 2234847.hkl |
| 60353 | 2012-06-14 | cif/ Adding structures of 2234847 via cif-deposit CGI script. |
2234847.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.