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Information card for entry 1515627
Preview
| Coordinates | 1515627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H60 B6 Cl12 N12 O12 |
|---|---|
| Calculated formula | C108 H60 B6 Cl12 N12 O12 |
| SMILES | Clc1cc2O[B]3(Oc2cc1Cl)[n]1ccc(c2nc4nc(n2)c2cc[n](cc2)[B]2(Oc5c(O2)cc(Cl)c(Cl)c5)c2ccc(cc2)[B]2(Oc5c(O2)cc(Cl)c(Cl)c5)[n]2ccc(c5nc(nc(n5)c5cc[n](cc5)[B]5(Oc6c(O5)cc(Cl)c(Cl)c6)c5ccc(cc5)[B]5(Oc6c(O5)cc(Cl)c(Cl)c6)[n]5ccc4cc5)c4cc[n](cc4)[B]4(Oc5c(O4)cc(Cl)c(Cl)c5)c4ccc3cc4)cc2)cc1.c1cc2c(c3ccccc3c3ccccc23)cc1 |
| Title of publication | Dative boron‒nitrogen bonds in structural supramolecular chemistry: multicomponent assembly of prismatic organic cages |
| Authors of publication | Icli, Burcak; Sheepwash, Erin; Riis-Johannessen, Thomas; Schenk, Kurt; Filinchuk, Yaroslav; Scopelliti, Rosario; Severin, Kay |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 1719 |
| a | 13.5162 ± 0.0006 Å |
| b | 13.5162 ± 0.0006 Å |
| c | 93.155 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 14738.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 0 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515627.cif |
| 111888 | 2014-04-28 | cif/ Adding structures of 1515625, 1515626, 1515627, 1515628 via cif-deposit CGI script. |
1515627.cif |
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Users of the data should acknowledge the original authors of the
structural data.