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Information card for entry 4329166
Preview
| Coordinates | 4329166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H99 Cu10 N8 O29 P6 |
|---|---|
| Calculated formula | C67 H99 Cu10 N8 O29 P6 |
| SMILES | C(C)(C)(C)P12[O]3[Cu]456[O]1[Cu]178[n]9n%10c(cc9)c9ccccc9[O](C)[Cu]9([O]1[Cu]1%11([n]%12n%13c(cc%12)c%12ccccc%12[O](C)[Cu]%13([O]71)([O]=P(O6)(C(C)(C)C)O8)[OH]C)[O]1P(=[O]5)(C(C)(C)C)[O]5[Cu]678[n]%12n%13c(cc%12)c%12ccccc%12[O]([Cu]%12([O]6[Cu]63([n]3n%14c(cc3)c3ccccc3[O]([Cu]%10%13%14([O]86)([O]=P(C(C)(C)C)(O7)O[Cu]15([O]=2)[O]=P(C(C)(C)C)(O%11)O9)[OH]C)C)[O]=P(C(C)(C)C)(O4)O%12)[OH]C)C)[OH]C |
| Title of publication | Multicomponent Assembly of Anionic and Neutral Decanuclear Copper(II) Phosphonate Cages |
| Authors of publication | Vadapalli Chandrasekhar; Loganathan Nagarajan; Sakiat Hossain; Kandasamy Gopal; Surajit Ghosh; Sandeep Verma |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 5605 - 5616 |
| a | 13.044 ± 0.003 Å |
| b | 16.077 ± 0.004 Å |
| c | 26.441 ± 0.007 Å |
| α | 80.781 ± 0.005° |
| β | 77.499 ± 0.005° |
| γ | 67.09 ± 0.004° |
| Cell volume | 4969 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1573 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276385 (current) | 2022-06-29 | cif/4/32/91/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 4329166-4329171. |
4329166.cif |
| 270822 | 2021-11-23 | cif/4: Fixing Z values and formulae |
4329166.cif |
| 179394 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91. |
4329166.cif |
| 78206 | 2013-04-01 | cif/ Adding structures of 4329166 via cif-deposit CGI script. |
4329166.cif |
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Users of the data should acknowledge the original authors of the
structural data.