Crystallography Open Database

Information card for entry 1543466

Preview

Coordinates	1543466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H54 B4 Cl12 N4 O8 S2
Calculated formula	C62 H54 B4 Cl12.06 N4 O8 S2
Title of publication	Switching of the solid-state guest selectivity: solvent-dependent selective guest inclusion in a crystalline macrocyclic boronic ester
Authors of publication	Ito, Suguru; Ono, Kosuke; Johmoto, Kohei; Uekusa, Hidehiro; Iwasawa, Nobuharu
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5765
a	10.54186 ± 0.00019 Å
b	12.9408 ± 0.0002 Å
c	14.3073 ± 0.0003 Å
α	69.8702 ± 0.0007°
β	73.699 ± 0.0007°
γ	79.771 ± 0.0007°
Cell volume	1751.79 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
186335 (current)	2016-09-10	cif/ Updating files of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 Original log message: Adding full bibliography for 1543464--1543470.cif.	1543466.cif
183652	2016-06-17	cif/ Adding structures of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 via cif-deposit CGI script.	1543466.cif