Crystallography Open Database

Information card for entry 4118555

Preview

Coordinates	4118555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H104 B4 O12
Calculated formula	C112 H104 B4 O12
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	13.142 ± 0.0003 Å
b	14.228 ± 0.0003 Å
c	14.63 ± 0.0003 Å
α	76.398 ± 0.001°
β	79.756 ± 0.001°
γ	64.152 ± 0.001°
Cell volume	2383.96 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2301
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4118555.cif
76095	2013-03-15	cif/ Adding structures of 4118555 via cif-deposit CGI script.	4118555.cif