Crystallography Open Database

Information card for entry 7225787

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Coordinates	7225787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C139 H152 I4 N8 O20
Calculated formula	C139 H152 I4 N8 O20
Title of publication	Halogen bonded polypseudorotaxanes based on a pillar[5]arene host
Authors of publication	Eichstaedt, K.; Wicher, B.; Gdaniec, M.; Połoński, T.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	5807
a	11.6992 ± 0.0001 Å
b	14.9802 ± 0.0002 Å
c	20.2256 ± 0.0003 Å
α	72.161 ± 0.001°
β	83.489 ± 0.001°
γ	73.806 ± 0.001°
Cell volume	3238.85 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.0362
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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