Crystallography Open Database

Information card for entry 4118556

Preview

Coordinates	4118556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H80 B4 O12
Calculated formula	C88 H80 B4 O12
SMILES	c12cc3[C@H]4[C@H]5C(c3cc1[C@H]1[C@@H](C2(C)C)OB(c2c(c(c3c(c(B6O[C@@H]7C(c8cc9[C@H]%10[C@@H](C(c9cc8[C@@H]7O6)(C)C)OB(c6c(c(c7c(c(B(O5)O4)cc4c7cccc4)OC)c4ccccc4c6)OC)O%10)(C)C)cc4c3cccc4)OC)c3ccccc3c2)OC)O1)(C)C.c1ccccc1.c1ccccc1
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	13.8499 ± 0.0003 Å
b	13.8499 ± 0.0003 Å
c	40.504 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7769.5 ± 0.3 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	0.0978
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4118556.cif
76096	2013-03-15	cif/ Adding structures of 4118556 via cif-deposit CGI script.	4118556.cif