Crystallography Open Database

Information card for entry 4024235

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Coordinates	4024235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C145 H164 O17
Calculated formula	C145 H164 O17
Title of publication	Isotopic Perturbation of the Conformational Equilibrium in Methylene-Functionalized Calixarenes
Authors of publication	Lev Kuno; Silvio E. Biali
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	48 - 57
a	17.7305 ± 0.0012 Å
b	17.6079 ± 0.0012 Å
c	20.3449 ± 0.0013 Å
α	90°
β	93.101 ± 0.001°
γ	90°
Cell volume	6342.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1963
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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