Crystallography Open Database

Information card for entry 7219632

7219631 << 7219632 >> 7219633

Preview

Coordinates	7219632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H89 Cl3 N26 O24
Calculated formula	C53 H61 Cl3 N26 O24
Title of publication	Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril.
Authors of publication	Xiao, Xin; Gao, Zhong-Zheng; Shan, Cheng-Long; Tao, Zhu; Zhu, Qian-Jiang; Xue, Sai-Feng; Liu, Jing-Xin
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	8618 - 8621
a	14.6268 ± 0.0002 Å
b	18.3253 ± 0.0003 Å
c	15.3798 ± 0.0002 Å
α	90°
β	118.011 ± 0.001°
γ	90°
Cell volume	3639.5 ± 0.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180527 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96.	7219632.cif
135098	2015-04-06	cif/ Updating files of 7219632 Original log message: Adding full bibliography for 7219632.cif.	7219632.cif
132345	2015-02-24	cif/ Adding structures of 7219632 via cif-deposit CGI script.	7219632.cif