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Information card for entry 4341485
Preview
| Coordinates | 4341485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C120 H90 N30 O22 Re6 |
|---|---|
| Calculated formula | C120 H90 N30 O22 Re6 |
| SMILES | n1n2c3ccccc3[n]1[Re]1(C#[O])(C#[O])([n]3c4ccccc4n(c3)Cc3c4Cn5c[n](c6c5cccc6)[Re]5(C#[O])(C#[O])(C#[O])[n]6nn(c7c6cccc7)[Re]6([n]7nn(c8ccccc78)[Re]([n]7cn(Cc3c3c(C[n+]8c9ccccc9n6c8)c4Cn4c[n]([Re]2(C#[O])(C#[O])(C#[O])n2c6c(cccc6)[n](n2)[Re](C#[O])(C#[O])(C#[O])([n]2nn1c1c2cccc1)[n]1cn(C3)c2c1cccc2)c1c4cccc1)c1c7cccc1)(C#[O])(C#[O])(C#[O])n1c2c(cccc2)[n]5n1)(C#[O])(C#[O])C#[O])C#[O].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C |
| Title of publication | Spheroid metallocavitands with eight calixarene-shaped receptors on the surface. |
| Authors of publication | Shankar, Bhaskaran; Elumalai, Palani; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10018 - 10020 |
| a | 15.6698 ± 0.0005 Å |
| b | 25.8978 ± 0.0007 Å |
| c | 15.7823 ± 0.0006 Å |
| α | 90° |
| β | 105.158 ± 0.004° |
| γ | 90° |
| Cell volume | 6181.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0874 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179517 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14. |
4341485.cif |
| 126691 | 2014-11-10 | cif/ Adding structures of 4341485 via cif-deposit CGI script. |
4341485.cif |
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Users of the data should acknowledge the original authors of the
structural data.