Crystallography Open Database

Information card for entry 1502196

Preview

Coordinates	1502196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H107 F24 N6 O14.5 P4
Calculated formula	C87 H104 F23.988 N6 O14.501 P3.998
Title of publication	The first [2]pseudorotaxane and the first pseudocryptand-type poly[2]pseudorotaxane based on bis(meta-phenylene)-32-crown-10 and paraquat derivatives.
Authors of publication	Niu, Zhenbin; Slebodnick, Carla; Bonrad, Klaus; Huang, Feihe; Gibson, Harry W.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	2872 - 2875
a	15.8655 ± 0.0006 Å
b	16.864 ± 0.0007 Å
c	19.0778 ± 0.0007 Å
α	69.1 ± 0.004°
β	79.47 ± 0.003°
γ	77.127 ± 0.004°
Cell volume	4618.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.088
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502196.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502196.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502196.cif
35505	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502196 via cif-deposit CGI script.	1502196.cif