Crystallography Open Database

Information card for entry 7054672

Preview

Coordinates	7054672.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	zwx
Formula	C42 H80 N24 O28
Calculated formula	C42 H46 N24 O12
Title of publication	Supramolecular assembly of a methyl-substituted cucurbit[6]uril and its potential applications in selective sorption
Authors of publication	Zhao, Wenxuan; Wang, Chuanzeng; Zhang, Yunqian; Xue, Saifeng; Zhu, Qianjiang; Tao, Zhu
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	4
Pages of publication	2433
a	14.8304 ± 0.0011 Å
b	19.0315 ± 0.0014 Å
c	12.5878 ± 0.0009 Å
α	90°
β	94.618 ± 0.005°
γ	90°
Cell volume	3541.3 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.1283
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2677
Weighted residual factors for all reflections included in the refinement	0.2994
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
180100 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46.	7054672.cif
135063	2015-04-06	cif/ Updating files of 7054672 Original log message: Adding full bibliography for 7054672.cif.	7054672.cif
131864	2015-02-14	cif/ Adding structures of 7054672 via cif-deposit CGI script.	7054672.cif