Crystallography Open Database

Information card for entry 1502314

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Coordinates	1502314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H149 I N25 O17
Calculated formula	C84.9999 H149 I N25 O17
Title of publication	Bambus[n]urils: a new family of macrocyclic anion receptors.
Authors of publication	Havel, Vaclav; Svec, Jan; Wimmerova, Michaela; Dusek, Michal; Pojarova, Michaela; Sindelar, Vladimir
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	4000 - 4003
a	13.2454 Å
b	13.5102 Å
c	29.984 Å
α	85.77°
β	83.333°
γ	66.044°
Cell volume	4868.12 Å³
Cell temperature	119.9 K
Ambient diffraction temperature	119.9 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1873
Residual factor for significantly intense reflections	0.1504
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for significantly intense reflections	5.22
Goodness-of-fit parameter for all reflections included in the refinement	4.42
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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