Crystallography Open Database

Information card for entry 7154560

Preview

Coordinates	7154560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 Cl4 N26 O18 Zn
Calculated formula	C42 H44 Cl4 N26 O12 Zn
Title of publication	Mixed behavior of p-phenylenediaminium guest binding with the inverted cucurbit[6]uril host.
Authors of publication	Zhang, De-Qing; Lin, Rui-Lian; Sun, Wen-Qi; Tao, Zhu; Zhu, Qian-Jian; Liu, Jing-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	30
Pages of publication	8330 - 8334
a	23.4746 ± 0.0018 Å
b	10.5039 ± 0.0008 Å
c	15.455 ± 0.002 Å
α	90°
β	129.108 ± 0.002°
γ	90°
Cell volume	2957 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.2908
Weighted residual factors for all reflections included in the refinement	0.3129
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7154560.cif
153264	2015-08-08	cif/ Updating files of 7154559, 7154560 Original log message: Adding full bibliography for 7154559--7154560.cif.	7154560.cif
139843	2015-07-01	cif/ Adding structures of 7154559, 7154560 via cif-deposit CGI script.	7154560.cif