Crystallography Open Database

Information card for entry 4114656

Preview

Coordinates	4114656.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calix[4]arene 1,3-alt tetramethylamide-HCl
Formula	C40 H50 Cl N4 O11
Calculated formula	C40 H50 Cl N4 O11
Title of publication	Ion Channel Formation from a Calix[4]arene Amide That Binds HCl
Authors of publication	Vladimir Sidorov; Frank W. Kotch; Galya Abdrakhmanova; Robert Mizani; James C. Fettinger; Jeffery T. Davis
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	2267 - 2278
a	20.9026 ± 0.0007 Å
b	26.5756 ± 0.0009 Å
c	27.7713 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	15426.9 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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