Crystallography Open Database

Information card for entry 7224407

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Structure parameters

Formula	C54 H50 N2 O10
Calculated formula	C54 H50 N2 O10
SMILES	O=n1ccc(cc1)c1ccccc1.O=n1ccc(cc1)c1ccccc1.Oc1c2cc(c(O)c1)C(c1cc(C(c3cc(C(c4cc(C2C)c(O)cc4O)C)c(O)cc3O)C)c(O)cc1O)C
Title of publication	Conformational changes in Cmethyl-resorcinarene pyridine N-oxide inclusion complexes in the solid state
Authors of publication	Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4971
a	13.3203 ± 0.0004 Å
b	16.1527 ± 0.0004 Å
c	20.8931 ± 0.0004 Å
α	90°
β	100.307 ± 0.002°
γ	90°
Cell volume	4422.79 ± 0.19 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
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	0.0633
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.871
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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