Crystallography Open Database

Information card for entry 1543469

Preview

Coordinates	1543469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H50 B4 Cl12 N4 O9 S2
Calculated formula	C56 H50 B4 Cl12 N4 O9 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	13.6823 ± 0.0012 Å
b	14.0543 ± 0.0013 Å
c	20.5851 ± 0.0014 Å
α	90°
β	122.711 ± 0.004°
γ	90°
Cell volume	3330.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1543469.cif
183652	2016-06-17	cif/ Adding structures of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 via cif-deposit CGI script.	1543469.cif