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Information card for entry 4341483
Preview
| Coordinates | 4341483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C128 H90 N24 O19 Re6 |
|---|---|
| Calculated formula | C128 H88 N24 O19 Re6 |
| SMILES | [Re]12([n]3cn(c4ccccc34)Cc3c4c5c6c(c3Cn3c[n]([Re]7([n]8cn([Re]([n]9cn(C4)c4c9cccc4)([n]4cn([Re]([n]9cn7c7ccccc97)([n]7cn(C6)c6c7cccc6)(C#[O])(C#[O])C#[O])c6c4cccc6)(C#[O])(C#[O])C#[O])c4c8cccc4)(C#[O])(C#[O])C#[O])c4ccccc34)Cn3c[n]([Re]([n]4cn1c1ccccc41)(n1c[n]([Re]([n]4cn(C5)c5ccccc45)(n4c[n]2c2c4cccc2)(C#[O])(C#[O])C#[O])c2c1cccc2)(C#[O])(C#[O])C#[O])c1c3cccc1)(C#[O])(C#[O])C#[O].O.c1(ccccc1)C.Cc1ccccc1 |
| 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 | 25.9609 ± 0.0005 Å |
| b | 16.7409 ± 0.0004 Å |
| c | 27.4125 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11913.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4341483.cif |
| 126689 | 2014-11-10 | cif/ Adding structures of 4341483 via cif-deposit CGI script. |
4341483.cif |
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Users of the data should acknowledge the original authors of the
structural data.