Crystallography Open Database

Information card for entry 4501420

Preview

Coordinates	4501420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H86 Cl N24 O40 Rb
Calculated formula	C54 H48 Cl N24 O26 Rb
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	17.787 ± 0.007 Å
b	18.343 ± 0.008 Å
c	49.14 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	16033 ± 11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.1929
Residual factor for significantly intense reflections	0.1296
Weighted residual factors for significantly intense reflections	0.3751
Weighted residual factors for all reflections included in the refinement	0.4083
Goodness-of-fit parameter for all reflections included in the refinement	1.311
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.	4501420.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501420.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.	4501420.cif