Crystallography Open Database

Information card for entry 7110373

Preview

Coordinates	7110373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H82 B4 F16 N4 O8
Calculated formula	C68 H82 B4 F16 N4 O11
Title of publication	1,2-Bis(4,4′-dipyridinium)ethane: a versatile dication for the formation of [2]rotaxanes with dibenzo-24-crown-8 ether
Authors of publication	Loeb, Stephen J.; Wisner, James A.
Journal of publication	Chemical Communications
Year of publication	1998
Journal issue	24
Pages of publication	2757
a	13.9669 ± 0.0003 Å
b	17.0627 ± 0.0003 Å
c	17.064 ± 0.0003 Å
α	86.686 ± 0.001°
β	80.281 ± 0.001°
γ	75.39 ± 0.001°
Cell volume	3878.11 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1847
Residual factor for significantly intense reflections	0.1297
Weighted residual factors for all reflections	0.431
Weighted residual factors for significantly intense reflections	0.369
Goodness-of-fit parameter for all reflections	0.908
Goodness-of-fit parameter for significantly intense reflections	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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