Crystallography Open Database

Information card for entry 1508881

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Structure parameters

Formula	C68 H82 F12 N4 O20 P2
Calculated formula	C68 H82 F12 N4 O20 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(C)c1c(OC)c(OC)cc(c1)C(=O)OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)COC(=O)c1cc(OC)c(OC)c(OC)c1.[n+]12cccc3ccc4ccc[n+](c4c13)CC2.N#CC.N#CC
Title of publication	Chemically-Responsive Complexation of A Diquaternary Salt with Bis(m-phenylene)-32-Crown-10 Derivatives and Host Substituent Effect on Complexation Geometry.
Authors of publication	Yan, Xuzhou; Li, Zhengtao; Wei, Peifa; Huang, Feihe
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	534 - 537
a	17.9964 ± 0.001 Å
b	13.7356 ± 0.0006 Å
c	32.6891 ± 0.0015 Å
α	90°
β	102.548 ± 0.005°
γ	90°
Cell volume	7887.5 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2672
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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