Crystallography Open Database

Information card for entry 4114657

Preview

Coordinates	4114657.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calix[4]arene 1,3-alt tetramethylamide-HCl
Formula	C41 H48 Cl3 N4 O9
Calculated formula	C41 H48 Cl3 N4 O9
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	10.1237 ± 0.0003 Å
b	22.74 ± 0.0007 Å
c	17.7902 ± 0.0006 Å
α	90°
β	97.07 ± 0.001°
γ	90°
Cell volume	4064.4 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.057
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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