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Information card for entry 4516184
Preview
| Coordinates | 4516184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H92 Fe4 N12 O20 Re4 S4 |
|---|---|
| Calculated formula | C92 H92 Fe4 N12 O20 Re4 S4 |
| SMILES | C([Re]12(C#[O])([n]3ccc(cc3)C(=O)NCCNC(=O)c3cc[n](cc3)[Re]3(C#[O])(C#[O])(C#[O])[S]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)[Re](C#[O])(C#[O])(C#[O])([n]4ccc(cc4)C(=O)NCCNC(=O)c4cc[n](cc4)[Re](C#[O])(C#[O])(C#[O])([S]1[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]1[cH]8[cH]9[cH]%104)[S]2[c]12[cH]4[Fe]56789%102([cH]([cH]46)[cH]15)[cH]1[cH]7[cH]8[cH]9[cH]%101)[S]3[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#[O])#[O].N(C=O)(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C |
| Title of publication | Amide-Functionalized Chalcogen-Bridged Flexible Tetranuclear Rhenacycles: Synthesis, Characterization, Solvent Effect on the Structure, and Guest Binding. |
| Authors of publication | Karthikeyan, Muthuraman; Ramakrishna, Buthanapalli; Vellaiyadevan, Sivalingam; Divya, Dhanaraj; Manimaran, Bala |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 3257 - 3266 |
| a | 13.8133 ± 0.0004 Å |
| b | 13.9339 ± 0.0005 Å |
| c | 14.4964 ± 0.0005 Å |
| α | 71.743 ± 0.003° |
| β | 78.559 ± 0.003° |
| γ | 80.466 ± 0.003° |
| Cell volume | 2580.96 ± 0.16 Å3 |
| Cell temperature | 150 ± 0.14 K |
| Ambient diffraction temperature | 150 ± 0.14 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226172 (current) | 2019-11-10 | cif/ Adding structures of 4516181, 4516182, 4516183, 4516184, 4516185 via cif-deposit CGI script. |
4516184.cif |
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Users of the data should acknowledge the original authors of the
structural data.