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Information card for entry 1515626
Preview
Coordinates | 1515626.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C114 H60 B6 Cl12 N12 O12 |
---|---|
Calculated formula | C114 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.c1cc2c3c4c(cc2)ccc2c4c4c5c(ccc4cc2)ccc1c35 |
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 | 14.3139 ± 0.0009 Å |
b | 14.3139 ± 0.0009 Å |
c | 30.848 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5473.6 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 176 |
Hermann-Mauguin space group symbol | P 63/m |
Hall space group symbol | -P 6c |
Residual factor for all reflections | 0.0975 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1081 |
Weighted residual factors for all reflections included in the refinement | 0.121 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1515626.html
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Users of the data should acknowledge the original authors of the
structural data.