Crystallography Open Database

Information card for entry 4118557

Preview

Coordinates	4118557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H100 B4 O12
Calculated formula	C90 H100 B4 O12
SMILES	c1(c2c3ccccc3cc1B1O[C@@H]3C(c4cc5[C@H]6[C@@H](C(c5cc4[C@@H]3O1)(C)C)OB(c1c(c(c3c(c(B4O[C@H]5c7cc8C([C@@H]9[C@H](c8cc7C([C@H]5O4)(C)C)OB(c4c(c2c2ccccc2c4)OC)O9)(C)C)cc2c3cccc2)OCC)c2ccccc2c1)OCC)O6)(C)C)OC.CCCCCC.CCCCCC
Title of publication	Controlled Self-Assembly of Multiple Diastereomeric Macrocyclic Boronic Esters Composed of Two Chiral Units
Authors of publication	Suguru Ito; Kosuke Ono; Nobuharu Iwasawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13962 - 13965
a	13.9058 ± 0.0006 Å
b	13.9058 ± 0.0006 Å
c	41.035 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7935 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118557.cif
76097	2013-03-15	cif/ Adding structures of 4118557 via cif-deposit CGI script.	4118557.cif