Crystallography Open Database

Information card for entry 1529381

Preview

Coordinates	1529381.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Potassium CB4(acetone) chloride hydrate
Formula	C114 H172 Cl K Li0 N47 O38
Calculated formula	C114 H146 K N32 O37.884
Title of publication	Synthesis and Recognition Properties of Enantiomerically Pure Acyclic Cucurbit[n]uril-Type Molecular Containers.
Authors of publication	Lu, Xiaoyong; Isaacs, Lyle
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4038 - 4041
a	29.3719 ± 0.0016 Å
b	14.1615 ± 0.0008 Å
c	33.703 ± 0.0018 Å
α	90°
β	101.172 ± 0.0008°
γ	90°
Cell volume	13753.1 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529381.cif
154776	2015-09-06	cif/ Updating files of 1529381 Original log message: Adding full bibliography for 1529381.cif.	1529381.cif
153309	2015-08-09	cif/ Adding structures of 1529381 via cif-deposit CGI script.	1529381.cif