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Information card for entry 4064686
Preview
| Coordinates | 4064686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C71 H70 N4 O10 Re2 |
|---|---|
| Calculated formula | C71 H70 N4 O10 Re2 |
| SMILES | C(#[O])[Re]12(C#[O])(C#[O])[n]3c4ccccc4n(c3CCCCCCCCC)Cc3ccc(cc3)Cn3c4ccccc4[n](c3CCCCCCCCC)[Re]3(C#[O])(C#[O])(C#[O])Oc4c5c(c(c6c(c7c(c(c46)O3)cccc7)O1)O2)cccc5.Cc1ccccc1 |
| Title of publication | Adaptation toward Restricted Conformational Dynamics: From the Series of Neutral Molecular Rotors |
| Authors of publication | Rajakannu, Palanisamy; Shankar, Bhaskaran; Yadav, Anju; Shanmugam, Ramasamy; Gupta, Deepak; Hussain, Firasat; Chang, Che-Hao; Sathiyendiran, Malaichamy; Lu, Kuang-Lieh |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 11 |
| Pages of publication | 3168 |
| a | 16.7355 ± 0.0008 Å |
| b | 19.0723 ± 0.0011 Å |
| c | 26.3039 ± 0.0008 Å |
| α | 90° |
| β | 129.512 ± 0.002° |
| γ | 90° |
| Cell volume | 6477.3 ± 0.6 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1985 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178540 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/46. |
4064686.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064686.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064686.cif |
| 33003 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064686 via cif-deposit CGI script. |
4064686.cif |
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