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Information card for entry 4321195
Preview
| Coordinates | 4321195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H88 B2 F40 P4 Rh2 S4 |
|---|---|
| Calculated formula | C116 H64 B2 F40 P4 Rh2 S4 |
| SMILES | [B-](c1c(F)c(c(c(c1F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1C[S]2c3ccc(cc3)[S]3CC[P](c4ccccc4)(c4ccccc4)[Rh]43[P](CC[S]4c3ccc(cc3)[S]3[Rh]2([P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(CC3)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear Condensed Intermediates |
| Authors of publication | Felicia M. Dixon; Adam H. Eisenberg; Joshua R. Farrell; Chad A. Mirkin; Louise M. Liable-Sands; Arnold L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 3432 - 3433 |
| a | 12.128 ± 0.0002 Å |
| b | 15.7693 ± 0.0002 Å |
| c | 16.0488 ± 0.0002 Å |
| α | 91.9086 ± 0.0009° |
| β | 102.412 ± 0.0007° |
| γ | 96.2327 ± 0.0005° |
| Cell volume | 2974.8 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0915 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1915 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.431 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179314 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11. |
4321195.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321195.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321195.cif |
| 18545 | 2011-05-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4321195 via cif-deposit CGI script. |
4321195.cif |
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Users of the data should acknowledge the original authors of the
structural data.