Crystallography Open Database

Information card for entry 4333831

Preview

Coordinates	4333831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H196 Cd5 Cl16 N56 O81
Calculated formula	C84 H84 Cd5 Cl16 N56 O40
Title of publication	Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating Associated [CdCl4]2- and Lanthanide Ions
Authors of publication	Li-Li Liang; Xin-Long Ni; Yi Zhao; Kai Chen; Xin Xiao; Yun-Qian Zhang; Carl Redshaw; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1909 - 1915
a	16.8802 ± 0.0017 Å
b	17.0342 ± 0.0017 Å
c	29.061 ± 0.003 Å
α	90°
β	94.402 ± 0.003°
γ	90°
Cell volume	8331.6 ± 1.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333831.cif
99639	2014-02-03	cif/ Adding structures of 4333831 via cif-deposit CGI script.	4333831.cif