Crystallography Open Database

Information card for entry 7223618

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Coordinates	7223618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H63 N O12
Calculated formula	C48 H63 N O12
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	9.136 ± 0.0018 Å
b	11.097 ± 0.002 Å
c	22.784 ± 0.005 Å
α	92.12 ± 0.03°
β	96.27 ± 0.03°
γ	103.65 ± 0.03°
Cell volume	2226.5 ± 0.8 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	0.0733
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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