Crystallography Open Database

Information card for entry 4501427

Preview

Coordinates	4501427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H136 I2 K2 N44 O60
Calculated formula	C84 H80 I2 K2 N44 O37
Title of publication	Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
Authors of publication	Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5712
a	16.445 ± 0.004 Å
b	11.991 ± 0.003 Å
c	29.729 ± 0.007 Å
α	90°
β	96.851 ± 0.003°
γ	90°
Cell volume	5820 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.2046
Weighted residual factors for all reflections included in the refinement	0.2184
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179545 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/14.	4501427.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501427.cif
34896	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501419, 4501420, 4501421, 4501422, 4501423, 4501424, 4501425, 4501426, 4501427, 4501428, 4501429, 4501430 via cif-deposit CGI script.	4501427.cif