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Information card for entry 4506145
Preview
| Coordinates | 4506145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pyrene-2,7-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane) : hexafluorobenzene, 1:2 complex |
|---|---|
| Formula | C40 H32 B2 F12 O4 |
| Calculated formula | C40 H32 B2 F12 O4 |
| SMILES | C1(OB(c2cc3ccc4cc(B5OC(C(O5)(C)C)(C)C)cc5ccc(c2)c3c45)OC1(C)C)(C)C.Fc1c(F)c(F)c(c(c1F)F)F.Fc1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Structural Versatility of Pyrene-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane) and Pyrene-2,7-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane) |
| Authors of publication | Batsanov, Andrei S.; Howard, Judith A. K.; Albesa-Jové, David; Collings, Jonathan C.; Liu, Zhiqiang; Mkhalid, Ibraheem A. I.; Thibault, Marie-Hélène; Marder, Todd B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2794 |
| a | 6.9162 ± 0.0003 Å |
| b | 11.7567 ± 0.0005 Å |
| c | 11.8539 ± 0.0005 Å |
| α | 76.707 ± 0.006° |
| β | 80.15 ± 0.006° |
| γ | 81.976 ± 0.007° |
| Cell volume | 919.14 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179597 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61. |
4506145.cif |
| 132627 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/. |
4506145.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506145.cif |
| 62145 | 2012-07-07 | cif/ Adding structures of 4506141, 4506142, 4506143, 4506144, 4506145, 4506146, 4506147, 4506148 via cif-deposit CGI script. |
4506145.cif |
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Users of the data should acknowledge the original authors of the
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