Crystallography Open Database

Information card for entry 1515625

Preview

Coordinates	1515625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H48 B6 Cl12 N12 O12
Calculated formula	C90 H48 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)c5ccc3cc5)c3cc[n](cc3)[B]3(Oc5c(O3)cc(Cl)c(Cl)c5)c3ccc(cc3)[B]3(Oc5c(O3)cc(Cl)c(Cl)c5)[n]3ccc4cc3)cc2)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	13.4133 ± 0.0009 Å
b	13.4133 ± 0.0009 Å
c	92.656 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	14437 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.09
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.264
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	1515625.cif
111888	2014-04-28	cif/ Adding structures of 1515625, 1515626, 1515627, 1515628 via cif-deposit CGI script.	1515625.cif