Crystallography Open Database

Information card for entry 7153699

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Structure parameters

Formula	C79 H93.5 F12 N4.5 O16 P2
Calculated formula	C79 H93.5 F12 N4.5 O16 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3C4(C)c5ccccc5C5(C)c6cc7OCCOCCOCCOc8cc9c(cc8OCCOCCOCCOc7cc46)c(c4cc(OCCOCCOCC1)c(OCCOCCOCCOc2cc35)cc4c9C)C.[n+]1(ccccc1)CC[n+]1ccccc1.N#CC.N#CC.N#CC
Title of publication	Triptycene-derived macrotricyclic polyether containing an anthracene unit as a powerful host for 1,2-bis(pyridium)ethane, diquat and 2,7-diazapyrenium salt.
Authors of publication	Gu, Ya-Kun; Zeng, Fei; Meng, Zheng; Chen, Chuan-Feng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	18
Pages of publication	2850 - 2853
a	17.928 ± 0.004 Å
b	21.795 ± 0.004 Å
c	26.597 ± 0.005 Å
α	68.93 ± 0.03°
β	79.43 ± 0.03°
γ	73.05 ± 0.03°
Cell volume	9240 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1368
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2526
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.293
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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