Crystallography Open Database

Information card for entry 4502506

Preview

Coordinates	4502506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 I2 K2 N20 O19
Calculated formula	C30 H30 I2 K2 N20 O19
Title of publication	Design and Synthesis of Self-assembly Supramolecular Entities Based on Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and Hydroxybenzene or Its Derivatives
Authors of publication	Feng, Xing; Du, Hao; Chen, Kai; Xiao, Xin; Luo, Shi-Xia; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Zhang, Xiao-Yi; Wei, Gang
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	2901
a	11.9647 ± 0.0015 Å
b	15.107 ± 0.0018 Å
c	26.637 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4814.7 ± 1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179556 (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 4/50/25.	4502506.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502506.cif
36447	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502498, 4502499, 4502500, 4502501, 4502502, 4502503, 4502504, 4502505, 4502506 via cif-deposit CGI script.	4502506.cif