Crystallography Open Database

Information card for entry 7223617

Preview

Coordinates	7223617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H135 N4 O23
Calculated formula	C107 H135 N4 O23
Title of publication	Inclusion complexes of Cethyl-2-methylresorcinarene and pyridine N-oxides: breaking the C‒I⋯−O‒N+halogen bond by host‒guest complexation
Authors of publication	Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	5
Pages of publication	793
a	11.929 ± 0.002 Å
b	12.698 ± 0.003 Å
c	17.705 ± 0.004 Å
α	76.17 ± 0.03°
β	75.84 ± 0.03°
γ	84.38 ± 0.03°
Cell volume	2522.8 ± 1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1659
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2987
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
175970 (current)	2016-02-05	cif/ Updating files of 7223614, 7223615, 7223616, 7223617, 7223618, 7223619 Original log message: Adding full bibliography for 7223614--7223619.cif.	7223617.cif
171729	2015-12-24	cif/ Adding structures of 7223614, 7223615, 7223616, 7223617, 7223618, 7223619 via cif-deposit CGI script.	7223617.cif