Crystallography Open Database

Information card for entry 1551391

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Coordinates	1551391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C174 H196 N17 O13.5 P
Calculated formula	C174 H196 N17 O13.5 P
Title of publication	A pentagonal cyanostar macrocycle with cyanostilbene CH donors binds anions and forms dialkylphosphate [3]rotaxanes
Authors of publication	Semin Lee; Chun-Hsing Chen; Amar H. Flood
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	704 - 710
a	17.781 ± 0.003 Å
b	18.62 ± 0.003 Å
c	31.361 ± 0.005 Å
α	74.262 ± 0.008°
β	76.314 ± 0.009°
γ	66.192 ± 0.007°
Cell volume	9048 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.2004
Residual factor for significantly intense reflections	0.14
Weighted residual factors for all reflections	0.3785
Weighted residual factors for significantly intense reflections	0.3307
Weighted residual factors for all reflections included in the refinement	0.3785
Goodness-of-fit parameter for all reflections included in the refinement	0.9925
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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