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Information card for entry 4341484
Preview
| Coordinates | 4341484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C140 H104 N24 O22 Re6 |
|---|---|
| Calculated formula | C140 H96 N24 O22 Re6 |
| SMILES | c1cccc2c1n1c[n]2[Re]2(n3c4ccccc4[n]([Re]4([n]5c6ccccc6n(c5)[Re]1(C#[O])(C#[O])(C#[O])[n]1c5ccccc5n(c1)Cc1c5c(Cn6c7c(cccc7)[n]4c6)c4Cn6c7ccccc7[n](c6)[Re]6(n7c8c([n](c7)[Re]([n]7c9ccccc9n(c7)[Re]([n]7c9ccccc9n6c7)([n]6c7ccccc7n(c6)C5)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])[n]5c6ccccc6n(c5)Cc1c4Cn1c4ccccc4[n]2c1)cccc8)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c3)(C#[O])(C#[O])C#[O].CC(C)=O.CC(=O)C.c1ccccc1C.CC(C)=O.CC(=O)C.c1ccccc1C |
| 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 | 15.2036 ± 0.0005 Å |
| b | 26.6716 ± 0.0007 Å |
| c | 17.0589 ± 0.0007 Å |
| α | 90° |
| β | 109.411 ± 0.004° |
| γ | 90° |
| Cell volume | 6524.3 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| 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. |
4341484.cif |
| 126690 | 2014-11-10 | cif/ Adding structures of 4341484 via cif-deposit CGI script. |
4341484.cif |
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Users of the data should acknowledge the original authors of the
structural data.